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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Electrochemistry! (finally) a.k.a. RMG-electrocat #2598

Closed JacksonBurns closed 5 days ago

JacksonBurns commented 10 months ago

Electrochemistry!

This PR finally brings electrochemistry to RMG. It replaces or combines #2000 and #2316. Most of the original work was done by @davidfarinajr and @mjohnson541. Help and effort rebasing from @JacksonBurns and @ssun30. With some assistance along the way by @rwest.

Over the years it been checked many times. All the tests now pass. It goes with RMG-database pull request https://github.com/ReactionMechanismGenerator/RMG-database/pull/667 and it uses the marcus_development branch of RMS (which it checks out during the CI). The manual installation instructions need tweaking to help people install that branch, or we need to merge that branch to main in RMS.

JacksonBurns commented 10 months ago

@rwest @mjohnson541 the remaining unit test failures (here: https://github.com/ReactionMechanismGenerator/RMG-Py/actions/runs/7750195947/job/21136056656#step:10:2072) seem related to the echem work, and not anything in this PR. Unfortunately (see below) we may have to move electrochem development to this branch (and change base back to main), or else reset electrochem to the latest commit on this branch so it looks like the rebase was done on electrochem directly?

Unfortunately it seems that I have yet again misunderstood how on earth git works. I think if I had merged main into this branch, we could have then merged this branch into the electrochem branch, and then the electrochem branch into main. The way I have done it here has basically stacked all the commits to main from before the last time electrochem was rebased, and then the commits on electrochem, and then my commits to make the tests work. I guess the history would look wacky if I did it not this way?

mjohnson541 commented 10 months ago

Thanks @JacksonBurns! This is great! I should be able to consolidate this with the last parts of echem development I have locally soon and then it should be all together for review.

rwest commented 8 months ago

I rebased this onto the latest main, and changed the base (target) for the PR back to main. Also rebased the lithium branch in the RMG-database which this refers to. Let's see how the tests do...

mjohnson541 commented 8 months ago

I just added the additional changes on top of this branch.

mjohnson541 commented 8 months ago

I have also updated the database branch.

rwest commented 8 months ago

I just rebased it, did a bunch of interactive rebasing to rationalize things, group together commits that are related, and in some cases squash them.

I notice that commit 655e8ded2d9181b6313dd4b510616876ad9f216f "add Li adsorption to test data" (May 9, 2023) adds data to rmgpy/data/test_data which has now (as of #2644) been removed, so that commit (and maybe others that look for that data) will need editing.

github-actions[bot] commented 1 month ago

Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:10 Reference: Memory used: 2764.49 MB Current: Memory used: 2777.18 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Failed Edge Comparison ❌ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅ Non-identical thermo! ❌ original: `C=CC1C=CC2=CC1C=C2` tested: `C=CC1C=CC2=CC1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 83.22| 84.16| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| | 83.22| 82.78| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:10 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 2889.39 MB Current: Memory used: 2897.97 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](30) spc: CCOO(35) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](189) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(42) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](29) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(80) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCO[O](30) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(36) + CCCCCOO(105) <=> O(62) + CCCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](30) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + O(62) + CC=O(69)` origin: Peroxyl_Termination rxn: `CCCO[O](31) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(80) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](31) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(80) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(80) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(63)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> oxygen(1) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(63) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(63) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCC(CC)OO(39) <=> CCC(CC)O[O](36) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `C[CH]CCCOO(63) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(39)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `OO(21) + C[CH]CCCOO(63) <=> [O]O(13) + CCCCCOO(38)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(39) <=> CCC(CC)O[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(33) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(33) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCOO(63) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(38) <=> O(41) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(41) + CCCC(C)[O](40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(41) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(41) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(41) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](40) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(33)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(39) <=> CCC(170) + CCC(CC)O[O](36)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + CCCCCO[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170)` origin: H_Abstraction rxn: `[OH](22) + CCC(170) <=> O(41) + [CH2]CC(5)` origin: H_Abstraction rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](36) <=> C=CC(18) + CCC(CC)OO(39)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(33) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(63) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170)` origin: Disproportionation rxn: `CCCO[O](167) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(41) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](167) <=> oxygen(1) + [OH](22) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](189) + CCCC(C)[O](40)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCO[O](167) <=> oxygen(1) + CCC[O](189) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `CCCOO(174) + C[CH]CCCOO(63) <=> CCCO[O](167) + CCCCCOO(38)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(174) + CC(C[CH]COO)OO(118) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](167) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(174) <=> CCCO[O](167) + CCC(170)` origin: H_Abstraction rxn: `[OH](22) + CCC[O](189) <=> CCCOO(174)` origin: R_Recombination rxn: `CCCOO(174) + CCCC(C)OO(24) <=> O(41) + CCC[O](189) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCC(CC)OO(39) <=> O(41) + CCC[O](189) + CCC(CC)O[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(98) + CCCCCOO(38) <=> CCCOO(174) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `CCCOO(174) + CCCCCOO(38) <=> O(41) + CCC[O](189) + CCCCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(41) + CCC[O](189) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(98) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)OO(121) <=> O(41) + CCC[O](189) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(174) <=> [O]O(13) + O(41) + CCC[O](189)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(98) + CCC(170) <=> [CH2]CC(5) + CCCOO(174)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(98) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `CCCOO(174) + CCCOO(174) <=> O(41) + CCC[O](189) + CCCO[O](167)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1610 reactions. Test model has 1590 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](68) spc: CCOOO[O](81) spc: CCOOOO(84) spc: CCO(87) spc: CCOOOOCC(90) spc: CCCOOOOCC(91) spc: CCOO[O](92) spc: [CH2]CC=C(112) spc: C=CC[CH]C(113) spc: C=[C]CCC(116) spc: [CH]=CCCC(117) spc: [CH]CCCC(118) spc: COO(135) spc: CCCC[CH]O(147) spc: CCC[CH]CO(148) spc: CC[CH]CCO(149) spc: C[CH]CCCO(150) spc: [CH2]CCCCO(151) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=C[O](187) spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)O[O](195) spc: CCCCC(O)O[O](196) spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(92) spc: CC1CCCO1(93) spc: CC=CCCOO(94) spc: C=CCCCOO(95) spc: CC(O)CCC[O](97) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(123) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(154) spc: C=CCC(C)O(157) spc: [CH2]C(C)O(158) spc: CC(O)CCCO[O](166) spc: C=[C]C(183) spc: C[C]C(184) spc: [CH]CC(185) spc: CC(C)O[O](188) spc: CC(C)O(193) spc: CC1COC1C(194) spc: C=COC(C)C(195) spc: C=CCOCC(197) spc: CCCOOO(201) spc: CC[CH]O(203) spc: [CH2]CCO(205) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 657 reactions that the tested model does not have. ❌ rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(42) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](29) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `CCO[O](30) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](30) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[CH2]CCOO(80) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(80) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(80) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `[H](8) + C=C(27) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(27)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(32) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(32) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(27)` origin: Disproportionation rxn: `oxygen(1) + CC(32) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(27) + CC(32)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(32) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(27) + CCC(33)` origin: Disproportionation rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(27) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(32) + C[CH]C=CC(48) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC=CC(49) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]C=CCC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + CC=[C]CC(52)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + C[C]=CCC(53)` origin: H_Abstraction rxn: `[CH2](3) + CO[O](68) <=> CCO[O](30)` origin: 1,2_Insertion_carbene rxn: `CCO[O](30) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](30) <=> [CH2]COO(70)` origin: intra_H_migration rxn: `CCCO[O](31) <=> [OH](22) + CCC=O(78)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](30) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + [OH](22) + CC[O](83)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](30) <=> CCOOOO(84)` origin: R_Recombination rxn: `CC(32) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CCC[C](C)OO(75)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CC[CH]C(C)OO(40)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CC(32) + [CH2]C(CCC)OO(41) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCC(C)OO(43) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](30) + CC=CCC(16) <=> CCOO(35) + C[CH]C=CC(48)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CC=CC(49) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]C=CCC(51) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + CC=[C]CC(52) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + C[C]=CCC(53) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCO[O](30) + CCC(CC)O[O](29) <=> oxygen(1) + CC[O](83) + CCC([O])CC(64)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCC(CC)O[O](29) <=> oxygen(1) + CCO(87) + CCC(=O)CC(56)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCC(CC)O[O](29) <=> oxygen(1) + CC=O(69) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCO[O](30) <=> oxygen(1) + CC[O](83) + CC[O](83)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCO[O](30) <=> oxygen(1) + CC=O(69) + CCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCO[O](30) <=> CCOOOOCC(90)` origin: R_Recombination rxn: `CCOO(35) + CCC[C](C)OO(75) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CC[CH]C(C)OO(40) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]C(CCC)OO(41) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCC(C)OO(43) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](30) + CCCO[O](31) <=> oxygen(1) + CC[O](83) + CCC[O](85)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCCO[O](31) <=> oxygen(1) + CC=O(69) + CCCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCO[O](31) <=> oxygen(1) + CCO(87) + CCC=O(78)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCO[O](31) <=> CCCOOOOCC(91)` origin: R_Recombination rxn: `CCOO[O](92) + CCC(CC)OO[O](67) <=> oxygen(1) + CCO[O](30) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCOO[O](92) <=> oxygen(1) + CCO[O](30) + CCO[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCCOO[O](93) <=> oxygen(1) + CCO[O](30) + CCCO[O](31)` origin: Peroxyl_Disproportionation rxn: `C[CH]CC(C)OO(42) <=> CCC[C](C)OO(75)` origin: intra_H_migration rxn: `CCOO(35) + CC[C](CC)OO(95) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]C(CC)OO(57) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CC(CC)OO(58) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(111) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(112) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(113) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(114) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(51) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(115) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(116) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(27) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(55) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(118) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(113) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(51) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(115) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(116) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(117)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(113) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(51) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(115) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(116) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(117) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(41)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(107)` origin: R_Addition_MultipleBond rxn: `CC(32) + CCC(CC)O[O](29) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(32) + CC[C](CC)OO(95)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(32) + C[CH]C(CC)OO(57)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC(CC)OO(58) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH]C=CC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(53) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(53) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(116) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CCCCCO[O](104) <=> oxygen(1) + CC[O](83) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCCCCO[O](104) <=> oxygen(1) + CC=O(69) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCCCO[O](104) <=> oxygen(1) + CCO(87) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCOO(35) + C=CC[CH]C(113) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](30) + C=CCCC(17) <=> CCOO(35) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCC=C(115) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(35) + C=[C]CCC(116) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(35) + [CH]=CCCC(117) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC[C](C)OO(75) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(75) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(36) + C=CC[CH]C(113) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](31) + C=CCCC(17) <=> CCCOO(36) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]CCC=C(115) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(36) + C=[C]CCC(116) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(36) + [CH]=CCCC(117) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(57) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(57) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(58) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(58) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(51) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(113) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(116) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(116) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(117) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(51) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCOO[O](92) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](30) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(135) <=> CCOO(35)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](83) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + CCO[O](30) <=> CCOO(35)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(132) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(73) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(70) <=> CCOO(35)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(73) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(70) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(35) <=> OO(21) + C[CH]OO(73)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(35) <=> OO(21) + [CH2]COO(70)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(51) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(73) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(70) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(73) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(70) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](29) <=> [CH2]C=CCC(51) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CC[O](83) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(73) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `[CH2]COO(70) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)OO(34) <=> O(62) + CC[O](83) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCC(CC)OO(34) <=> O(62) + CCO[O](30) + CCC([O])CC(64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCCC(12) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]OO(73) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(70) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(73) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(70) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CC[O](83) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCOO(35) <=> O(62) + CC[O](83) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](30) + CC([O])CC(C)OO(129)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](83) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(113) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(113) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(42) <=> [CH2]C=CCC(51) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(113) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `OO(21) + CCOO(35) <=> [O]O(13) + O(62) + CC[O](83)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(106) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `C=O(146) + [CH2]CCC(9) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CC[CH]CCO(149) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CCCCC[O](127) <=> [CH2]CCCCO(151)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> CCCCCOOO(160)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(49) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(52) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(53) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(75) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(42) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(41) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(34) <=> CC[C](CC)OO(95) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(34) <=> C[CH]C(CC)OO(57) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(34) <=> [CH2]CC(CC)OO(58) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(113)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(115)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(116)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(117)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(156)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(148)` origin: R_Addition_MultipleBond rxn: `C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(113) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(115) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> C=CC[CH]C(113) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]C=CCC(51) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]CCC=C(115) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(108) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(107) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(109) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(123) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(124) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)[O](61) <=> O(62) + CCCC(C)=O(39)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCC(C)=O(39) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCCC=O(106) + CCCC(C)O(143)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + C=CC[CH]C(113)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCC=C(115) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + C=[C]CCC(116) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + [CH]=CCCC(117) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](127) <=> CCC(33) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CC=CC(C)OO(100) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> C=CCC(C)OO(101) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(79) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(94) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(79) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(94) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(170) + C=CC[CH]C(113) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + C=CC[CH]C(113) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(51) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH2]C=CCC(51) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(115) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH2]CCC=C(115) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(116) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + C=[C]CCC(116) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(117) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH]=CCCC(117) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(80) + CC(CC(C)OO)OO(126) <=> CCCOO(36) + C[C](CC(C)OO)OO(138)` origin: H_Abstraction rxn: `[CH2]CCOO(80) + CC(CC(C)OO)OO(126) <=> CCCOO(36) + CC([CH]C(C)OO)OO(123)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]C(CC(C)OO)OO(124) <=> [CH2]CCOO(80) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](127) <=> CCCO[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](127) <=> C[CH]COO(79) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](127) <=> CC[CH]OO(94) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](127) <=> [CH2]CCOO(80) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127)` origin: H_Abstraction rxn: `CC=O(69) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO[O](93) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](31) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(106)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(181) <=> CCCCC=O(106)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(182) <=> CCCCC=O(106)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(106)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(184) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(186) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](187) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(189) <=> CCCCC=O(106)` origin: R_Recombination rxn: `CCCCC=O(106) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `[CH2]C(C)CCO(190) <=> C[CH]CCCO(150)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(113) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `C=C(27) + C[CH]CO(191) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(192) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(193) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(149) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCCCO(151) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `C[CH]CCCO(150) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + CC=CCCO(192)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + C=CCCCO(193)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `CC[CH]CC(7) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + CCCC[CH]O(147) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(106)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(106) <=> CCCC[CH]OOO(197)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(106) <=> CCCCC([O])OO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + CC=CCCO(192)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + C=CCCCO(193)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(150) <=> CC(CCCO)OO(199)` origin: R_Recombination rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CC[CH]CC=O(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + C[CH]CCC=O(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(106)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CCCC[C]=O(189)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]C=CC(48) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]C=CC(48) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(52) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(53) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(53) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> C[CH]C=CC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(49) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[C]=CCC(53) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCC(CC)O[O](29) <=> CCCC=C[O](187) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)O[O](29) <=> CC=CCCO(192) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)O[O](29) <=> C=CCCCO(193) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[C](C)OO(75) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[C](C)OO(75) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCC[C](C)OO(75) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(40) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(42) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(41) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCOO(36) + CC[CH]CC=O(184) <=> CCCO[O](31) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(36) + C[CH]CCC=O(186) <=> CCCO[O](31) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCO[O](31) + CCCCC=O(106) <=> CCCOO(36) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]CCCC=O(188) <=> CCCO[O](31) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(36) + CCCC[C]=O(189) <=> CCCO[O](31) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[C](CC)OO(95) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[C](CC)OO(95) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]C(CC)OO(57) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]C(CC)OO(57) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CC(CC)OO(58) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CC(CC)OO(58) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(34) <=> CC[C](CC)OO(95) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(57) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(58) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC[C]=O(189) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCCO[O](104) <=> CCCC=C[O](187) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(116) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(116) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(150) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCCC[CH]OO(134) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC[CH]OO(134) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(108) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(107) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(109) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(134) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(110) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(123) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(124) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(147) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(150) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCO[O](31) + CCCC[CH]O(147) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(79) + CCCC[CH]O(147) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(79) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(94) + CCCC[CH]O(147) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(94) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCOO(80) + CCCC[CH]O(147) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCOO(36) + C[CH]CCCO(150) <=> CCCO[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(79) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]OO(94) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH2]CCOO(80) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CC[CH]CC=O(184) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> C[CH]CCC=O(186) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> [CH2]CCCC=O(188) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(147) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(147) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](127) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(147) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](127) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](187) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + CC[CH]CC=O(184) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + C[CH]CCC=O(186) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + CCCC=C[O](187) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + [CH2]CCCC=O(188) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + CCCC[C]=O(189) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=O(69) + C[CH]CCCO(150) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + C[CH]CCCO(150) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(150) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(150) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC=O(106) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC=O(106) + CCC(CC)OO(34)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(106) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCCOO[O](93) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(36) + CCCCC=O(106)` origin: Peroxyl_Termination The tested model has 637 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(39)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(39) <=> CCC(CC)O[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(33) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCOO(63) + CC(CDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](30) spc: CCOO(35) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](189) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(42) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](29) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(80) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCO[O](30) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(36) + CCCCCOO(105) <=> O(62) + CCCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](30) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + O(62) + CC=O(69)` origin: Peroxyl_Termination rxn: `CCCO[O](31) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(80) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](31) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(80) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(80) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:23 Current: Execution time (DD:HH:MM:SS): 00:00:01:31 Reference: Memory used: 2883.76 MB Current: Memory used: 2887.52 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:23 Current: Execution time (DD:HH:MM:SS): 00:00:02:32 Reference: Memory used: 2765.59 MB Current: Memory used: 2752.52 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:53 Current: Execution time (DD:HH:MM:SS): 00:00:00:58 Reference: Memory used: 2865.57 MB Current: Memory used: 2869.43 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:37 Reference: Memory used: 2972.45 MB Current: Memory used: 2968.46 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:21 Current: Execution time (DD:HH:MM:SS): 00:00:02:30 Reference: Memory used: 3463.56 MB Current: Memory used: 3427.97 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:53 Current: Execution time (DD:HH:MM:SS): 00:00:06:23 Reference: Memory used: 3351.18 MB Current: Memory used: 3414.43 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(30) spc: CCO[O](34) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(154) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(147) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(192) The original model has 88 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](62)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(100)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(38) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(30) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(30) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(30) <=> CCCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(38) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](22) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) <=> [OH](22) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [OH](22) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](41) <=> [CH2]CCC(C)O(132)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(158)` origin: Disproportionation rxn: `CCCO[O](155) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](155) <=> C=CC(18) + CCCOO(163)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + [OH](25) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCO[O](155) <=> oxygen(1) + CCC[O](179) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(147) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(147) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(147) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(158) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CCCO[O](155) + [CH2]CCC(C)O(132) <=> CCCOO(163) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C=CCC(C)O(147) <=> CC=O(126) + C=CC(18)` origin: Retroene rxn: `[OH](25) + CCC[O](179) <=> CCCOO(163)` origin: R_Recombination rxn: `CCCOO(163) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(163) <=> [O]O(13) + O(42) + CCC[O](179)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CCCOO(163) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCOO(163) <=> O(42) + CCC[O](179) + CCCO[O](155)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + O(42) + CCC=O(180)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(18)` origin: R_Addition_MultipleBond rxn: `C=O(192) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(158)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](155) <=> CCC=O(180) + CCCOO(163)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](70) spc: COO(96) spc: [CH2]COCCC(144) spc: C[CH]COCC(146) spc: [CH2]CCOCC(147) spc: CCCOCC(149) spc: CC[CH]COO(151) spc: C[CH]C(C)OO(152) spc: CCC(C)C=O(153) spc: CCC1OC1C(154) spc: CCC=C(C)OO(155) spc: CCC=COO(156) spc: C=CC(C)OO(157) spc: CCC(O)C(C)[O](158) spc: CC=C(CC)OO(159) spc: C=CC(CC)OO(160) spc: CC=COO(161) spc: CCC([O])C(C)O(162) spc: CCC(O[O])C(C)OO(169) spc: CCC(OO)C(C)O[O](170) spc: [CH]C(174) spc: O-2(175) spc: CCC1CO1(176) spc: CC1OC1C(177) spc: CC1[CH]O1(178) spc: CC[C]1OC1C(179) spc: CCC1[CH]O1(180) spc: CCC1O[C]1C(181) spc: [CH2]C1OC1C(182) spc: C[CH]C1OC1C(183) spc: [CH2]C1OC1CC(184) spc: [CH2]CC1OC1C(185) spc: CC=CC(189) spc: C=CC(C)C(190) spc: [CH2]C=CC(191) spc: C[CH]C=CC(193) spc: [CH]=CCC(195) spc: CC=[C]CC(196) spc: C[C]=CCC(197) spc: CC[C]CC(198) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(103) spc: C=C(C)OC(C)OO(104) spc: CC(O)=CC(C)OO(105) spc: C=C(O)CC(C)OO(106) spc: CC1CC(C)(O)OO1(107) spc: CC(=O)CC(C)[O](108) spc: C[CH]CC(C)=O(109) spc: CC(=O)CC(C)O[O](110) spc: C=C(C)[O](111) spc: CC(=O)C[CH]OO(112) spc: C[C](CC(C)=O)OO(113) spc: CC([O])=CC(C)OO(115) spc: [CH2]C(CC(C)=O)OO(116) spc: CC(C[C]=O)OO(117) spc: C=C([O])CC(C)OO(118) spc: C=C(C)O(119) spc: C=COO(120) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(144) spc: [CH2]CO(146) spc: C=CCC(C)O(147) spc: [CH2]C(C)O(148) spc: CC(O)CCCO[O](154) spc: CC(O)CCCOO(159) spc: C=[C]C(172) spc: C[C]C(174) spc: [CH]CC(175) spc: CC(C)O[O](178) spc: CC(C)O(182) spc: CC1COC1C(183) spc: C=COC(C)C(184) spc: C=CCOCC(186) spc: C=O(192) spc: CC[CH]O(193) spc: C[CH]CO(194) spc: [CH2]CCO(195) spc: C=CCCO(196) spc: C=CC=CC(197) spc: C=CCC=C(198) spc: C=CCC(C)[O](199) spc: C=CC[CH]O(200) spc: C=CC[C](C)O(201) spc: C=C[CH]C(C)O(202) spc: [CH2]C(O)CC=C(203) spc: C=[C]CC(C)O(204) spc: [CH]=CCC(C)O(205) spc: C[C]CC(C)O(206) spc: [CH]CCC(C)O(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: CCC1OOC1C(226) spc: C=COOCCC(227) spc: C=COC(O)CC(228) spc: CC=COOCC(229) spc: CC=COC(C)O(230) spc: CC1COO1(231) spc: C=COOC(232) spc: C=COCO(233) spc: CC1CCO1(235) spc: CC1COC1(236) spc: C=CCOC(237) spc: CCCOOCC(238) spc: CCC1COO1(239) spc: CC=COOC(240) spc: CC=COCO(241) spc: C1COO1(243) spc: [CH2]OCC(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 494 reactions that the tested model does not have. ❌ rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](62)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](22) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) <=> [OH](22) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [OH](22) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](18)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](36) <=> [OH](22) + CCC=O(50)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](68) <=> CCO[O](34)` origin: 1,2_Insertion_carbene rxn: `CCO[O](34) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](34) <=> C[CH]OO(63)` origin: intra_H_migration rxn: `CCO[O](34) <=> [CH2]COO(69)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](34) <=> CCOOO[O](70)` origin: R_Recombination rxn: `CCOO(72) + CC[C](CC)OO(55) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CC(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CCC[C](C)OO(65) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]C(CCC)OO(47) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCC(C)OO(49) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + [OH](22) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(96) <=> CCOO(72)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](97) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + CCO[O](34) <=> CCOO(72)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(92) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(63) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(69) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(63) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(69) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)OO(21) <=> O(40) + CC[O](97) + CCC(CC)O[O](18)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCC(CC)OO(21) <=> O(40) + CCO[O](34) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CC[O](97) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CC[O](97) + CCCCCO[O](71)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CCO[O](34) + CCCCC[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(63) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(69) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(63) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(69) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCCOO(60) + CCCC(C)[O](62) <=> CCCO[O](36) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](62) <=> C[CH]COO(51) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](62) <=> CC[CH]OO(54) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](62) <=> [CH2]CCOO(52) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](62) <=> CCO[O](34) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](62) <=> C[CH]OO(63) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](62) <=> [CH2]COO(69) + CCCC(C)O(108)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](107) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(143) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(144) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]OCC(145) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `C[CH]COCC(146) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `[CH2]CCOCC(147) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[OH](22) + CCC(38) <=> O(40) + C[CH]C(32)` origin: H_Abstraction rxn: `C[CH]O(123) + CCO[O](34) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + CCO[O](34) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]OO(63) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + C[CH]OO(63) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]COO(69) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + [CH2]COO(69) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `C[CH]C(32) + CCCC(C)O(108) <=> CCC(38) + CCCC(C)[O](62)` origin: H_Abstraction rxn: `CCC(38) + CCCC(C)[O](62) <=> [CH2]CC(5) + CCCC(C)O(108)` origin: H_Abstraction rxn: `[CH2](3) + CC[CH]COO(151) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(46) <=> [OH](22) + CCC(C)C=O(153)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(137) <=> CC[CH]C(C)OO(46)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(155) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(139) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(156) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(157) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCC[C](C)OO(65)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(47) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(49) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) <=> CCC(O)C(C)[O](158)` origin: intra_OH_migration rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> C[CH]C(CC)OO(30)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> C[CH]C(CC)OO(30)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(30) <=> [OH](22) + CCC(C)C=O(153)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(159) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(160) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(161) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(30) <=> CC[C](CC)OO(55)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(31) <=> C[CH]C(CC)OO(30)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(31) <=> C[CH]C(CC)OO(30)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(30) <=> CCC([O])C(C)O(162)` origin: intra_OH_migration rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCC=C(C)OO(155)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> CCC(O[O])C(C)OO(169)` origin: R_Recombination rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> [O]O(13) + CC=C(CC)OO(159)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> [O]O(13) + C=CC(CC)OO(160)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> CCC(OO)C(C)O[O](170)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(159) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(160) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(159) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(160) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(159) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(160) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(159) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(160) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> CC[C](CC)OO(55) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(31) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(21) <=> CC[C](CC)OO(55) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(31) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCC[C](C)OO(65) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(59) <=> CCC[C](C)OO(65) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(140) + pentane(2)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(159) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(160) + CCCCCOO(90)` origin: Disproportionation rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> C=CC[CH]C(81) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC=C(84) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=[C]CCC(85) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH]=CCCC(86) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(30) <=> C=CC[CH]C(81) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(30) <=> [CH2]C=CCC(83) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCC=C(84) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C=[C]CCC(85) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH]=CCCC(86) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC[CH]COO(75) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCC[CH]OO(94) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCCOO(78) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC[CH]COO(75) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCC[CH]OO(94) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCCOO(78) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]COO(51) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CC[CH]OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCOO(52) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[CH]COO(51) + CCC(CC)OO(21) <=> CCCOO(60) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(30) <=> CC[CH]OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCOO(52) + CCC(CC)OO(21) <=> CCCOO(60) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC=O(100) + CC[CH]C(C)OO(46) <=> C=C[O](121) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(100) + CC[CH]C(C)OO(46) <=> C[C]=O(122) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(100) + C[CH]C(CC)OO(30) <=> C=C[O](121) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(100) + C[CH]C(CC)OO(30) <=> C[C]=O(122) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC(38) + CC[CH]C(C)OO(46) <=> C[CH]C(32) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC(38) + C[CH]C(CC)OO(30) <=> C[CH]C(32) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH]C(174) + CCC=O(50) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `O-2(175) + CC=CCC(16) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(176) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(178) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(179) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(180) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(181) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(182) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(183) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(184) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(185) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(190) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(191) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(192) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(193) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(194) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(195) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(83) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(196) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(197) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(198) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(87) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + CC[C]1OC1C(179) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(181) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(183) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(184) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(185) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(193) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(194) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(83) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(196) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(197) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140)` origin: Disproportionation rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(179) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(181) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(183) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(184) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(185) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(193) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(194) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(83) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(196) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(197) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `CCC(38) + [CH2]C1OC1CC(184) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC1OC1C(185) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC=CC(194) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `CCC(38) + CC=[C]CC(196) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(38) + C[C]=CCC(197) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCCOO(60) + CC[C]1OC1C(179) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(60) + CCC1O[C]1C(181) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C1OC1C(183) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]C1OC1CC(184) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]CC1OC1C(185) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCO[O](36) + CC=CCC(16) <=> CCCOO(60) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]CC=CC(194) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]C=CCC(83) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + CC=[C]CC(196) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + C[C]=CCC(197) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(65) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(65) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(183) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(193) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(184)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(185)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(196)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(197)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(103)` origin: R_Addition_MultipleBond rxn: `CC[C]1OC1C(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C=CC[CH]C(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(94) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(94) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]COO(51) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(51) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(54) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(54) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(52) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(52) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](97)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(63) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(63) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(69) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(69) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> CC[C]1OC1C(179) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> CCC1O[C]1C(181) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> C[CH]C1OC1C(183) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]C1OC1CC(184) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]CC1OC1C(185) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](62) <=> C[CH]C=CC(193) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]CC=CC(194) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]C=CCC(83) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62)` origin: H_Abstraction rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(108)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(123) + CC[C]1OC1C(179) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + CCC1O[C]1C(181) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]C1OC1C(183) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]C1OC1CC(184) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]CC1OC1C(185) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + CC[C]1OC1C(179) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + CCC1O[C]1C(181) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C1OC1C(183) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C1OC1CC(184) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC1OC1C(185) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C=C[O](121) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](121) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(122) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(122) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]C=CC(193) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]CC=CC(194) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]C=CCC(83) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + CC=[C]CC(196) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + C[C]=CCC(197) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C=CC(193) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC=CC(194) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C=CCC(83) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + CC=[C]CC(196) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[C]=CCC(197) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(179) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(181) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(83) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[CH]C(32) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(32) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(179) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(181) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(167) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(30) <=> CC[C]1OC1C(179) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(30) <=> CCC1O[C]1C(181) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(167) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(30) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(30) <=> [CH2]C=CCC(83) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(193) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(188) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(188) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(167) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(167) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](113) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71)` origin: Peroxyl_Disproportionation rxn: `OOO(114) + CCCOO(60) <=> [O]O(13) + O(40) + CCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1043 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(147) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(147) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(147) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(158) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CCCO[O](155) + [CH2]CCC(C)O(132) <=> CCCOO(163) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C=CCC(C)O(147) <=> CC=O(126) + C=CC(18)` origin: Retroene rxn: `[OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(147)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(158)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](155) <=> CCC=O(180) + CCCOO(163)` origin: Disproportionation rxn: `[C-]#[O+](102) + CCC(C)OO(52) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107)` origin: Korcek_step1 rxn: `[OH](25) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(53) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(114) + [CH2]C(C)OO(56) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(55) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(55) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(123)` origin: R_Addition_MultipleBond rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](110) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(113) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C=C([O])CC(C)OO(118) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(82) + CCCC(C)O(46)` origin: Disproportionation rxn: `CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(83) + CCCC(C)O(46)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [OH](25) + O(42) + CC(=O)CC(C)O[O](110)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[O]O(13) + CC([O])CC(C)OO(99) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](85)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + C[C](O)Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(30) spc: CCO[O](34) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(154) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(147) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(192) The original model has 88 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](62)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(100)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(38) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(30) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(30) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(30) <=> CCCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(38) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](22) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) <=> [OH](22) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:42 Reference: Memory used: 2681.42 MB Current: Memory used: 2685.15 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:00 Current: Execution time (DD:HH:MM:SS): 00:00:03:03 Reference: Memory used: 3593.55 MB Current: Memory used: 3599.77 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:45 Reference: Memory used: 2858.84 MB Current: Memory used: 2868.38 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:10 Current: Execution time (DD:HH:MM:SS): 00:00:01:08 Reference: Memory used: 2755.80 MB Current: Memory used: 2786.68 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Failed Edge Comparison ❌ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅ Non-identical thermo! ❌ original: `C=CC1C=CC2=CC1C=C2` tested: `C=CC1C=CC2=CC1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 83.22| 82.78| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| | 83.22| 84.16| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:15 Current: Execution time (DD:HH:MM:SS): 00:00:02:22 Reference: Memory used: 2890.90 MB Current: Memory used: 2901.18 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](189) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(63)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> oxygen(1) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(63) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(63) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `C[CH]CCCOO(63) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `OO(21) + C[CH]CCCOO(63) <=> [O]O(13) + CCCCCOO(38)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CCCCCOO(38) <=> C[CH]CCCOO(63) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCOO(63) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(38) <=> O(40) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](39) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](37) <=> C=CC(18) + CCC(CC)OO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(63) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + pentane(2) <=> CCC(168) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(168) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(168) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(168)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(168) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(168) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + C[CH]CC(C)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(42) <=> CCC(168) + CCC(CC)O[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(168) + CCCCCO[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(168) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(168) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(168)` origin: H_Abstraction rxn: `[OH](22) + CCC(168) <=> O(40) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(168)` origin: Disproportionation rxn: `CCCO[O](166) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18)` origin: Disproportionation rxn: `CCCOO(171) + C[CH]CCCOO(63) <=> CCCO[O](166) + CCCCCOO(38)` origin: H_Abstraction rxn: `CCCOO(171) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(171) + CC(C[CH]COO)OO(118) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(171)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(171) <=> CCCO[O](166) + CCC(168)` origin: H_Abstraction rxn: `[O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](189) + CCCC(C)[O](39)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](189) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCC[O](189) <=> CCCOO(171)` origin: R_Recombination rxn: `CCCOO(171) + CCCC(C)OO(24) <=> O(40) + CCC[O](189) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CCC(CC)OO(42) <=> O(40) + CCC[O](189) + CCC(CC)O[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CCCCCOO(38) <=> O(40) + CCC[O](189) + CCCCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCCCCOO(38) <=> CCCOO(171) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `CCCOO(171) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](189) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(171) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(171) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](189) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(171) <=> [O]O(13) + O(40) + CCC[O](189)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCC(168) <=> [CH2]CC(5) + CCCOO(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(171)` origin: Disproportionation rxn: `CCCOO(171) + CCCOO(171) <=> O(40) + CCC[O](189) + CCCO[O](166)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1613 reactions. Test model has 1593 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](78) spc: CCOOO[O](81) spc: CCOOOO(86) spc: CCO(89) spc: CCCOOOOCC(90) spc: CCOOOOCC(91) spc: CCOO[O](93) spc: [CH2]CC=C(118) spc: C=CC[CH]C(119) spc: C=[C]CCC(122) spc: [CH]=CCCC(123) spc: [CH]CCCC(124) spc: COO(132) spc: CCCC[CH]O(154) spc: CCC[CH]CO(155) spc: CC[CH]CCO(156) spc: C[CH]CCCO(157) spc: [CH2]CCCCO(158) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=C[O](187) spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)O[O](195) spc: CCCCC(O)O[O](196) spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(103) spc: CC1CCCO1(104) spc: CC=CCCOO(105) spc: C=CCCCOO(106) spc: CC(O)CCC[O](107) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(123) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(155) spc: C=CCC(C)O(158) spc: [CH2]C(C)O(159) spc: CC(O)CCCO[O](167) spc: C=[C]C(182) spc: C[C]C(183) spc: [CH]CC(184) spc: CC(C)O[O](188) spc: CC(C)O(193) spc: CC1COC1C(194) spc: C=COC(C)C(195) spc: C=CCOCC(197) spc: CCCOOO(201) spc: CC[CH]O(204) spc: [CH2]CCO(206) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 660 reactions that the tested model does not have. ❌ rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `[H](8) + C=C(27) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(27)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(33) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(33) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(27)` origin: Disproportionation rxn: `oxygen(1) + CC(33) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(27) + CCC(32)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(33) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(27) + CC(33)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(27) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(33) + C[CH]C=CC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC=CC(52) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]C=CCC(54) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + CC=[C]CC(55)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + C[C]=CCC(56)` origin: H_Abstraction rxn: `CCCO[O](30) <=> [OH](22) + CCC=O(75)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](78) <=> CCO[O](31)` origin: 1,2_Insertion_carbene rxn: `CCO[O](31) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](31) <=> C[CH]OO(70)` origin: intra_H_migration rxn: `CCO[O](31) <=> [CH2]COO(79)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](31) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + [OH](22) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](31) <=> CCOOOO(86)` origin: R_Recombination rxn: `CC(33) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CCC[C](C)OO(72)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CC[CH]C(C)OO(40)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CC(33) + [CH2]C(CCC)OO(41) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCC(C)OO(43) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CC[O](84) + CCC([O])CC(64)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CCO(89) + CCC(=O)CC(44)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CC=O(85) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CC=CCC(16) <=> CCOO(36) + C[CH]C=CC(51)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC=CC(52) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C=CCC(54) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + CC=[C]CC(55) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + C[C]=CCC(56) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + CCC[C](C)OO(72) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CC[CH]C(C)OO(40) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C(CCC)OO(41) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC(C)OO(43) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CC[O](84) + CCC[O](82)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CCO(89) + CCC=O(75)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CC=O(85) + CCCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](30) <=> CCCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC[O](84) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC=O(85) + CCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCO[O](31) <=> CCOOOOCC(91)` origin: R_Recombination rxn: `CCOO[O](93) + CCC(CC)OO[O](67) <=> oxygen(1) + CCO[O](31) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](31) + CCCO[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](31) + CCO[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO(36) + CC[C](CC)OO(101) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]C(CC)OO(45) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC(CC)OO(46) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(118) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(119) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(120) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(54) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(121) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(122) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(123) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(27) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(58) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(124) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(119) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(54) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(121) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(122) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(123)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(119) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(54) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(121) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(122) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(123) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(41)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(107)` origin: R_Addition_MultipleBond rxn: `CC(33) + CCC(CC)O[O](29) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(33) + CC[C](CC)OO(101)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(33) + C[CH]C(CC)OO(45)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC(CC)OO(46) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(122) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(35) + C=CC[CH]C(119) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCC=C(121) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + C=[C]CCC(122) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + [CH]=CCCC(123) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CC[O](84) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CC=O(85) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CCO(89) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCOO(36) + C=CC[CH]C(119) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](31) + C=CCCC(17) <=> CCOO(36) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC=C(121) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + C=[C]CCC(122) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + [CH]=CCCC(123) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(45) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(45) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(46) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(46) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(54) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(54) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(122) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(123) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](31) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(132) <=> CCOO(36)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](84) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + CCO[O](31) <=> CCOO(36)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(133) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(70) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(79) <=> CCOO(36)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(70) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(79) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + C[CH]OO(70)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + [CH2]COO(79)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](29) <=> [CH2]C=CCC(54) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(70) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CC[O](84) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(70) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `[CH2]COO(79) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)OO(34) <=> O(62) + CC[O](84) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCC(CC)OO(34) <=> O(62) + CCO[O](31) + CCC([O])CC(64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(70) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(135) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(135) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(115) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(116) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(115) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(116) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCOO(36) + CCOO(36) <=> O(62) + CC[O](84) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CC[O](84) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](31) + CC([O])CC(C)OO(129)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](84) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(119) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(119) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(42) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(119) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `OO(21) + CCOO(36) <=> [O]O(13) + O(62) + CC[O](84)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(106) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `C=O(153) + [CH2]CCC(9) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CC[CH]CCO(156) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CCCCC[O](127) <=> [CH2]CCCCO(158)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> CCCCCOOO(161)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(52) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(42) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(41) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(34) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(34) <=> C[CH]C(CC)OO(45) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(34) <=> [CH2]CC(CC)OO(46) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> C=CC[CH]C(119) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]C=CCC(54) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]CCC=C(121) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(119)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(121)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(122)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(123)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(150)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(155)` origin: R_Addition_MultipleBond rxn: `C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(119) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(121) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(108) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(107) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(109) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(135) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(115) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(116) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)[O](61) <=> O(62) + CCCC(C)=O(39)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCCC=O(106) + CCCC(C)O(143)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCC(C)=O(39) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + C=CC[CH]C(119)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCC=C(121) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + C=[C]CCC(122) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + [CH]=CCCC(123) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](127) <=> CCC(32) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CC=CC(C)OO(97) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> C=CCC(C)OO(98) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(76) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(76) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `[CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(138)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(115)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]C(CC(C)OO)OO(116) <=> [CH2]CCOO(77) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> C[CH]COO(76) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> CC[CH]OO(100) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> [CH2]CCOO(77) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(106)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(181) <=> CCCCC=O(106)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(182) <=> CCCCC=O(106)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(106)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(184) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(186) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](187) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(189) <=> CCCCC=O(106)` origin: R_Recombination rxn: `CCCCC=O(106) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `[CH2]C(C)CCO(190) <=> C[CH]CCCO(157)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(119) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `C=C(27) + C[CH]CO(191) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(192) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(193) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(156) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCCCO(158) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `C[CH]CCCO(157) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + CC=CCCO(192)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + C=CCCCO(193)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `CC[CH]CC(7) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + CCCC[CH]O(154) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(106)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(106) <=> CCCC[CH]OOO(197)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(106) <=> CCCCC([O])OO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + CC=CCCO(192)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + C=CCCCO(193)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(157) <=> CC(CCCO)OO(199)` origin: R_Recombination rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CC[CH]CC=O(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + C[CH]CCC=O(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(106)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CCCC[C]=O(189)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCC(CC)O[O](29) <=> CCCC=C[O](187) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)O[O](29) <=> CC=CCCO(192) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)O[O](29) <=> C=CCCCO(193) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]C=CC(51) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]C=CC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(40) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(42) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(41) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCOO(35) + CC[CH]CC=O(184) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(35) + C[CH]CCC=O(186) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCCC=O(106) <=> CCCOO(35) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCCC=O(188) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(35) + CCCC[C]=O(189) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC[C]=O(189) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]C(CC)OO(45) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]C(CC)OO(45) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CC(CC)OO(46) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CC(CC)OO(46) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)OO(34) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(45) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(46) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCCO[O](104) <=> CCCC=C[O](187) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(192) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(193) + CCCCCOO(105)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(122) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(122) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(157) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCC[CH]OO(135) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC[CH]OO(135) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(108) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(107) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(109) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(135) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(110) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC([CH]C(C)OO)OO(115) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + CC([CH]C(C)OO)OO(115) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CC(C)OO)OO(116) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CC(C)OO)OO(116) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(115) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(116) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(76) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(76) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCOO(35) + C[CH]CCCO(157) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(76) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(154) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(157) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CC[CH]CC=O(184) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> C[CH]CCC=O(186) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> [CH2]CCCC=O(188) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(154) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(154) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](187) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CC[CH]CC=O(184) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + C[CH]CCC=O(186) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CCCC=C[O](187) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCCC=O(188) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CCCC[C]=O(189) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=O(85) + C[CH]CCCO(157) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + C[CH]CCCO(157) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(154) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC=O(106) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC=O(106) + CCC(CC)OO(34)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(106) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(35) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(106)` origin: Peroxyl_Termination The tested model has 640 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=>Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](189) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(63)` origin: intra_H_migration
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:24 Current: Execution time (DD:HH:MM:SS): 00:00:01:27 Reference: Memory used: 2882.17 MB Current: Memory used: 2902.42 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:23 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 2747.02 MB Current: Memory used: 2761.79 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:57 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2856.26 MB Current: Memory used: 2873.30 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:38 Current: Execution time (DD:HH:MM:SS): 00:00:00:36 Reference: Memory used: 2961.50 MB Current: Memory used: 2958.88 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:31 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3436.34 MB Current: Memory used: 3421.35 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:56 Current: Execution time (DD:HH:MM:SS): 00:00:06:10 Reference: Memory used: 3360.88 MB Current: Memory used: 3419.95 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(30) spc: CCO[O](34) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(160) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(152) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(203) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](34) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(61)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CCCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(58) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(30) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(30) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(30) <=> CCCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(23) <=> CCC(38) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](24) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](24) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](41) <=> [CH2]CCC(C)O(132)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(19)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](22) <=> C=CC(19) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](21) <=> C=CC(19) + CCC(CC)OO(26)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(19) + CCCCCOO(78)` origin: Disproportionation rxn: `[OH](24) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(19) + CCC(156)` origin: Disproportionation rxn: `CCCO[O](154) <=> [O]O(13) + C=CC(19)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](22) <=> C=CCC(C)O(152) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](21) <=> C=CCC(C)O(152) + CCC(CC)OO(26)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(126) + C=CC(19)` origin: Retroene rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](24) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCC(C)O[O](22) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + CCCO[O](154) <=> C=CC(19) + CCCOO(159)` origin: Disproportionation rxn: `CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](24) + CCC[O](179) <=> CCCOO(159)` origin: R_Recombination rxn: `CCCOO(159) + CCCC(C)OO(27) <=> O(42) + CCC[O](179) + CCCC(C)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCC(CC)OO(26) <=> O(42) + CCC[O](179) + CCC(CC)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](24) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](22) <=> CCC=O(180) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](21) <=> CCC=O(180) + CCC(CC)OO(26)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(19)` origin: R_Addition_MultipleBond rxn: `C=O(203) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[OH](24) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](70) spc: COO(91) spc: [CH2]COCCC(144) spc: C[CH]COCC(146) spc: [CH2]CCOCC(147) spc: CCCOCC(149) spc: CC[CH]COO(157) spc: C[CH]C(C)OO(158) spc: CCC(C)C=O(159) spc: CCC1OC1C(160) spc: CCC=C(C)OO(161) spc: CCC=COO(162) spc: C=CC(C)OO(163) spc: CCC(O)C(C)[O](164) spc: CC=C(CC)OO(165) spc: C=CC(CC)OO(166) spc: CC=COO(167) spc: CCC([O])C(C)O(168) spc: CCC(O[O])C(C)OO(169) spc: CCC(OO)C(C)O[O](170) spc: CC=CC(174) spc: C=CC(C)C(175) spc: [CH2]C=CC(176) spc: C[CH]C=CC(178) spc: [CH]=CCC(180) spc: CC=[C]CC(181) spc: C[C]=CCC(182) spc: CC[C]CC(183) spc: [CH]C(184) spc: O-2(185) spc: CCC1CO1(186) spc: CC1OC1C(187) spc: CC1[CH]O1(188) spc: CC[C]1OC1C(189) spc: CCC1[CH]O1(190) spc: CCC1O[C]1C(191) spc: [CH2]C1OC1C(192) spc: C[CH]C1OC1C(193) spc: [CH2]C1OC1CC(194) spc: [CH2]CC1OC1C(195) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(106) spc: C=C(C)OC(C)OO(107) spc: CC(O)=CC(C)OO(108) spc: C=C(O)CC(C)OO(109) spc: CC1CC(C)(O)OO1(110) spc: CC(=O)CC(C)[O](111) spc: C[CH]CC(C)=O(112) spc: CC(=O)CC(C)O[O](113) spc: C=C(C)[O](114) spc: CC(=O)C[CH]OO(115) spc: C[C](CC(C)=O)OO(116) spc: CC([O])=CC(C)OO(118) spc: [CH2]C(CC(C)=O)OO(119) spc: CC(C[C]=O)OO(120) spc: C=C([O])CC(C)OO(121) spc: C=C(C)O(122) spc: C=COO(123) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(149) spc: [CH2]CO(151) spc: C=CCC(C)O(152) spc: [CH2]C(C)O(153) spc: CC(O)CCCO[O](155) spc: CC(O)CCCOO(163) spc: C=[C]C(171) spc: C[C]C(173) spc: [CH]CC(174) spc: CC(C)O[O](178) spc: CC(C)O(182) spc: CC1COC1C(183) spc: C=COC(C)C(184) spc: C=CCOCC(186) spc: C=CCCO(191) spc: C=CC=CC(192) spc: C=CCC=C(193) spc: C=CCC(C)[O](194) spc: C=CC[CH]O(195) spc: C=CC[C](C)O(196) spc: C=C[CH]C(C)O(197) spc: [CH2]C(O)CC=C(198) spc: C=[C]CC(C)O(199) spc: [CH]=CCC(C)O(200) spc: C[C]CC(C)O(201) spc: [CH]CCC(C)O(202) spc: C=O(203) spc: CC[CH]O(204) spc: C[CH]CO(205) spc: [CH2]CCO(206) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: CCC1OOC1C(226) spc: C=COOCCC(227) spc: C=COC(O)CC(228) spc: CC=COOCC(229) spc: CC=COC(C)O(230) spc: CC1COO1(232) spc: C=COOC(233) spc: C=COCO(234) spc: CC1CCO1(235) spc: CC1COC1(236) spc: C=CCOC(237) spc: CCCOOCC(238) spc: CCC1COO1(240) spc: CC=COOC(241) spc: CC=COCO(242) spc: [CH2]OCC(243) spc: C1COO1(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 493 reactions that the tested model does not have. ❌ rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](34) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](19)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + CO[O](60) <=> CCO[O](34)` origin: 1,2_Insertion_carbene rxn: `CCO[O](34) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](34) <=> [CH2]COO(62)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](34) <=> CCOOO[O](70)` origin: R_Recombination rxn: `CCOO(72) + CC[C](CC)OO(52) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CC(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCC[C](C)OO(67) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]C(CCC)OO(47) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCC(C)OO(49) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + [OH](21) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(91) <=> CCOO(72)` origin: 1,2_Insertion_carbene rxn: `[OH](21) + CC[O](92) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + CCO[O](34) <=> CCOO(72)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(93) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(65) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(62) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(65) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(62) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)OO(23) <=> O(40) + CC[O](92) + CCC(CC)O[O](19)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCC(CC)OO(23) <=> O(40) + CCO[O](34) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CC[O](92) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CCO[O](34) + CCCCC[O](94)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CC[O](92) + CCCCCO[O](71)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(62) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCOO(72) + CCCC(C)[O](64) <=> CCO[O](34) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> C[CH]OO(65) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> [CH2]COO(62) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> CCCO[O](36) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> C[CH]COO(54) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> CC[CH]OO(51) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> [CH2]CCOO(55) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](106) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(143) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(144) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]OCC(145) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `C[CH]COCC(146) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `[CH2]CCOCC(147) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[OH](21) + CCC(38) <=> O(40) + C[CH]C(32)` origin: H_Abstraction rxn: `C[CH]O(122) + CCO[O](34) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](92) + CCO[O](34) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]OO(65) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](92) + C[CH]OO(65) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]COO(62) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](92) + [CH2]COO(62) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]C(32) + CCCC(C)O(107) <=> CCC(38) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `CCC(38) + CCCC(C)[O](64) <=> [CH2]CC(5) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[CH2](3) + CC[CH]COO(157) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(158) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC(C)C=O(159)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(137) <=> CC[CH]C(C)OO(46)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(161) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(139) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(162) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(163) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCC[C](C)OO(67)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(47) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(49) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) <=> CCC(O)C(C)[O](164)` origin: intra_OH_migration rxn: `[CH2](3) + C[CH]C(C)OO(158) <=> C[CH]C(CC)OO(30)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(158) <=> C[CH]C(CC)OO(30)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(30) <=> [OH](21) + CCC(C)C=O(159)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(165) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(166) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(167) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(30) <=> CC[C](CC)OO(52)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(31) <=> C[CH]C(CC)OO(30)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(31) <=> C[CH]C(CC)OO(30)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(30) <=> CCC([O])C(C)O(168)` origin: intra_OH_migration rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCC=C(C)OO(161)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> CCC(O[O])C(C)OO(169)` origin: R_Recombination rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> [O]O(13) + CC=C(CC)OO(165)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> [O]O(13) + C=CC(CC)OO(166)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> CCC(OO)C(C)O[O](170)` origin: R_Recombination rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CC[C](CC)OO(52) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(31) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CC[C](CC)OO(52) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(31) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(140) + pentane(2)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCC[C](C)OO(67) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCC[C](C)OO(67) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> C=CC[CH]C(76) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(78) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC=C(79) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=[C]CCC(80) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH]=CCCC(81) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(30) <=> C=CC[CH]C(76) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(30) <=> [CH2]C=CCC(78) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCC=C(79) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C=[C]CCC(80) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH]=CCCC(81) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC[CH]COO(85) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCC[CH]OO(96) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCCOO(88) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC[CH]COO(85) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCC[CH]OO(96) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCCOO(88) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]COO(54) + CCCC(C)OO(58) <=> CCCOO(59) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CC[CH]OO(51) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCOO(55) + CCCC(C)OO(58) <=> CCCOO(59) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[CH]COO(54) + CCC(CC)OO(23) <=> CCCOO(59) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(30) <=> CC[CH]OO(51) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCOO(55) + CCC(CC)OO(23) <=> CCCOO(59) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC=O(61) + CC[CH]C(C)OO(46) <=> C=C[O](120) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + CC[CH]C(C)OO(46) <=> C[C]=O(121) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]C(CC)OO(30) <=> C=C[O](120) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]C(CC)OO(30) <=> C[C]=O(121) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC(38) + CC[CH]C(C)OO(46) <=> C[CH]C(32) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC(38) + C[CH]C(CC)OO(30) <=> C[CH]C(32) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2](3) + CC=CC(174) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(174) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(175) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(176) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(177) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(178) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(179) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(180) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(78) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(181) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(182) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(183) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(82) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]C(184) + CCC=O(127) <=> CCC1OC1C(160)` origin: 1+2_Cycloaddition rxn: `O-2(185) + CC=CCC(16) <=> CCC1OC1C(160)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(186) <=> CCC1OC1C(160)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(187) <=> CCC1OC1C(160)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(187) <=> CCC1OC1C(160)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(188) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(189) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(190) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(191) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(192) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(193) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(194) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(195) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[O]O(13) + C[CH]C=CC(178) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(179) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(78) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(181) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(182) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC[C]1OC1C(189) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(191) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(193) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(194) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(195) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(178) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(78) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]CCC(11) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]CCC(11) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140)` origin: Disproportionation rxn: `OO(20) + C[CH]C=CC(178) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(179) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(78) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(181) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(182) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(189) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(191) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(193) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(194) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(195) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(178) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(78) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CC[CH]CC(7) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CC[CH]CC(7) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(178) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C=CCC(78) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(178)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC=CC(179) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(78)` origin: H_Abstraction rxn: `CCC(38) + CC=[C]CC(181) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(38) + C[C]=CCC(182) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + CC[C]1OC1C(189)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + CCC1O[C]1C(191)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + C[CH]C1OC1C(193)` origin: H_Abstraction rxn: `CCC(38) + [CH2]C1OC1CC(194) <=> [CH2]CC(5) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC1OC1C(195) <=> [CH2]CC(5) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(178) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(78) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCO[O](36) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(178)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC=CC(179) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C=CCC(78) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC=[C]CC(181) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + C[C]=CCC(182) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC[C]1OC1C(189) <=> CCCO[O](36) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCCOO(59) + CCC1O[C]1C(191) <=> CCCO[O](36) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C1OC1C(193) <=> CCCO[O](36) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C1OC1CC(194) <=> CCCO[O](36) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC1OC1C(195) <=> CCCO[O](36) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(178) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(78) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCC1OC1C(160) + [CH2]CCCC(12) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(160) + [CH2]CCCC(12) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(160) + [CH2]CCCC(12) <=> C[CH]C1OC1C(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C=CC[CH]C(76) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(76) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(178) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(178) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(179) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(181) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(182) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(178) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C=CCC(78) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(178)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(179)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(78)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(181)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(182)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(102)` origin: R_Addition_MultipleBond rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + CC[C]1OC1C(189)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + CCC1O[C]1C(191)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + C[CH]C1OC1C(193)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]C1OC1CC(194)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]CC1OC1C(195)` origin: H_Abstraction rxn: `OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](92)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(65) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(86) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(86) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(85) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(85) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(96) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(96) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(88) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(88) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]COO(54) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(54) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(51) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(51) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(55) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(55) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> C[CH]C=CC(178) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]CC=CC(179) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]C=CCC(78) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> CC[C]1OC1C(189) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> CCC1O[C]1C(191) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> C[CH]C1OC1C(193) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> [CH2]C1OC1CC(194) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> [CH2]CC1OC1C(195) + CCCC(C)O(107)` origin: H_Abstraction rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(107)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `C=C[O](120) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](120) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C=CC(178) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC=CC(179) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C=CCC(78) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC=[C]CC(181) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[C]=CCC(182) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + C[CH]C=CC(178) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + [CH2]CC=CC(179) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + [CH2]C=CCC(78) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + CC=[C]CC(181) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + C[C]=CCC(182) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC[C]1OC1C(189) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]O(122) + CCC1O[C]1C(191) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C1OC1C(193) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C1OC1CC(194) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC1OC1C(195) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](92) + CC[C]1OC1C(189) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](92) + CCC1O[C]1C(191) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](92) + C[CH]C1OC1C(193) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](92) + [CH2]C1OC1CC(194) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](92) + [CH2]CC1OC1C(195) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(178) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(78) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(189) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(191) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[CH]C(32) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(32) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(178) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(78) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(178) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(78) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(189) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(191) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(155) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(156) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(30) <=> C[CH]C=CC(178) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(30) <=> [CH2]C=CCC(78) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]C(CC)OO(30) <=> CC[C]1OC1C(189) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]C(CC)OO(30) <=> CCC1O[C]1C(191) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(155) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(156) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `C[CH]C=CC(178) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(178) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(179) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(179) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(181) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(181) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(182) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(182) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71)` origin: Peroxyl_Disproportionation rxn: `OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1042 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[OH](24) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](22) <=> C=CCC(C)O(152) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](21) <=> C=CCC(C)O(152) + CCC(CC)OO(26)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(126) + C=CC(19)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](24) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](22) <=> CCC=O(180) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](21) <=> CCC=O(180) + CCC(CC)OO(26)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(203) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[OH](24) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159)` origin: Disproportionation rxn: `[C-]#[O+](105) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(106) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(107) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(108) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(109) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(110)` origin: Korcek_step1 rxn: `[OH](24) + CC(=O)CC(C)[O](111) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(112) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](113) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(52) + C=C(C)[O](114) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(115) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(117) + [CH2]C(C)OO(55) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(119) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(120) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(121) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(123) + C=C(C)O(122)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](113) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(119) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(121) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](113) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(118) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(119) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(121)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](113) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](22)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](22) <=> CC([O])=CC(C)OO(118) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](22)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](113) + CCC(CC)OO(26) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCC(CC)OO(26) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](21) <=> CC([O])=CC(C)OO(118) + CCC(CC)OO(26)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCC(CC)OO(26) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCC(CC)OO(26) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(27) <=> O(42) + CC(=O)CC(C)[O](111) + CCCC(C)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(27) <=> O(42) + CC(=O)CC(C)O[O](113) + CCCC(C)[O](41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCCC(C)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(26) <=> O(42) + CC(=O)CC(C)[O](111) + CCC(CC)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(26) <=> O(42) + CC(=O)CC(C)O[O](113) + CCC([O])CC(44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](21) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(26)` origin: Disproportionation rxn: `CCC(CC)O[O](21) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(26)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(26)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(26)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(26)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(26)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(26)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(26)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(118) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](113)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(116)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(118)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(119)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(121)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(104)` origin: R_Addition_MultipleBond rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](113) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(119) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(121) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](113) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(119) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(121) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](111) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](113) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](113) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(116) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(118) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(30) spc: CCO[O](34) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(160) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(152) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(203) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](34) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(61)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CCCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(58) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(30) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(30) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(30) <=> CCCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(23) <=> CCC(38) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:41 Current: Execution time (DD:HH:MM:SS): 00:00:00:42 Reference: Memory used: 2677.48 MB Current: Memory used: 2690.64 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:02 Current: Execution time (DD:HH:MM:SS): 00:00:03:04 Reference: Memory used: 3558.15 MB Current: Memory used: 3581.63 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2852.28 MB Current: Memory used: 2870.19 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:04 Current: Execution time (DD:HH:MM:SS): 00:00:01:06 Reference: Memory used: 2764.30 MB Current: Memory used: 2767.51 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Passed Edge Comparison ✅ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:07 Current: Execution time (DD:HH:MM:SS): 00:00:02:21 Reference: Memory used: 2893.30 MB Current: Memory used: 2892.69 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(120) spc: CCCCC[O](128) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(57) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(70) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](31) <=> [OH](22) + CC=O(72)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(72)` origin: Peroxyl_Termination rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [OH](22) + CCCCC=O(120)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](37) <=> C[CH]CCCOO(63)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> oxygen(1) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(42) <=> C[CH]CCCOO(63) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(42)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(42) <=> C[CH]CCCOO(63) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCC(CC)OO(41) <=> CCC(CC)O[O](36) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(42)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(42)` origin: Disproportionation rxn: `C[CH]CCCOO(63) + CCCCCOO(42) <=> CCCCCO[O](37) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(42)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `OO(21) + C[CH]CCCOO(63) <=> [O]O(13) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(41)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(31) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(41) <=> CCC(CC)O[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> CCCCCO[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(31) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(31) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> C[CH]CCCOO(63) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(42) <=> O(39) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(39) + CCCC(C)[O](38) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(39) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(39) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](38) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)OO(41) <=> CCC(170) + CCC(CC)O[O](36)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(31)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(42) <=> CCC(170) + CCCCCO[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(42) <=> CCC(170) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `[OH](22) + CCC(170) <=> O(39) + [CH2]CC(5)` origin: H_Abstraction rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](36) <=> C=CC(18) + CCC(CC)OO(41)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](37) <=> C=CC(18) + CCCCCOO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(31) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(63) <=> C=CC(18) + CCCCCOO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170)` origin: Disproportionation rxn: `CCCO[O](166) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(39) + C=CC(18)` origin: Disproportionation rxn: `CCCOO(174) + C[CH]CCCOO(63) <=> CCCO[O](166) + CCCCCOO(42)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(174) + CC(C[CH]COO)OO(118) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(174) <=> CCCO[O](166) + CCC(170)` origin: H_Abstraction rxn: `[O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](38)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](188) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCC[O](188) <=> CCCOO(174)` origin: R_Recombination rxn: `CCCOO(174) + CCC(CC)OO(41) <=> O(39) + CCC[O](188) + CCC(CC)O[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCC[O](188) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCCCOO(42) <=> O(39) + CCC[O](188) + CCCCCO[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCCCCOO(42) <=> CCCOO(174) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(39) + CCC[O](188) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `OO(21) + CCCOO(174) <=> [O]O(13) + O(39) + CCC[O](188)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCC[O](188) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCC(170) <=> [CH2]CC(5) + CCCOO(174)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `CCCOO(174) + CCCOO(174) <=> O(39) + CCC[O](188) + CCCO[O](166)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1610 reactions. Test model has 1593 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](71) spc: CCOOO[O](82) spc: CCOOOO(86) spc: CCO(89) spc: CCCOOOOCC(90) spc: CCOOOOCC(91) spc: CCOO[O](93) spc: [CH2]CC=C(107) spc: C=CC[CH]C(108) spc: C=[C]CCC(111) spc: [CH]=CCCC(112) spc: [CH]CCCC(113) spc: COO(132) spc: CCCC[CH]O(147) spc: CCC[CH]CO(148) spc: CC[CH]CCO(149) spc: C[CH]CCCO(150) spc: [CH2]CCCCO(151) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=C[O](187) spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)O[O](195) spc: CCCCC(O)O[O](196) spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(97) spc: CC1CCCO1(98) spc: CC=CCCOO(99) spc: C=CCCCOO(100) spc: CC(O)CCC[O](101) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(122) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(161) spc: C=CCC(C)O(164) spc: [CH2]C(C)O(165) spc: CC(O)CCCO[O](167) spc: C=[C]C(184) spc: C[C]C(185) spc: [CH]CC(186) spc: CC(C)O[O](191) spc: CC(C)O(193) spc: CC1COC1C(196) spc: C=COC(C)C(197) spc: C=CCOCC(199) spc: CCCOOO(201) spc: CC[CH]O(206) spc: [CH2]CCO(208) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 657 reactions that the tested model does not have. ❌ rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(57) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](31) <=> [OH](22) + CC=O(72)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[H](8) + C=C(27) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(27)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(33) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(33) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(27)` origin: Disproportionation rxn: `oxygen(1) + CC(33) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(27) + CCC(32)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(33) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(27) + CC(33)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `CC(33) + C[CH]C=CC(41) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC=CC(42) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]C=CCC(44) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + CC=[C]CC(45)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + C[C]=CCC(46)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(27) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCO[O](30) <=> [OH](22) + CCC=O(68)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](71) <=> CCO[O](31)` origin: 1,2_Insertion_carbene rxn: `CCO[O](31) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](31) <=> [CH2]COO(73)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](31) <=> CCOOO[O](82)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + [OH](22) + CC[O](85)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](31) <=> CCOOOO(86)` origin: R_Recombination rxn: `CC(33) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CCC[C](C)OO(78)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CC[CH]C(C)OO(55)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CC(33) + [CH2]C(CCC)OO(56) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCC(C)OO(58) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](31) + CC=CCC(16) <=> CCOO(36) + C[CH]C=CC(41)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC=CC(42) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C=CCC(44) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + CC=[C]CC(45) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + C[C]=CCC(46) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CC[O](85) + CCC([O])CC(61)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CCO(89) + CCC(=O)CC(50)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CC=O(72) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CC[O](85) + CCC[O](83)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CCO(89) + CCC=O(68)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CC=O(72) + CCCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](30) <=> CCCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC[O](85) + CC[O](85)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC=O(72) + CCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCO[O](31) <=> CCOOOOCC(91)` origin: R_Recombination rxn: `CCOO(36) + CCC[C](C)OO(78) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CC[CH]C(C)OO(55) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C(CCC)OO(56) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC(C)OO(58) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO[O](93) + CCC(CC)OO[O](66) <=> oxygen(1) + CCO[O](31) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](31) + CCCO[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](31) + CCO[O](31)` origin: Peroxyl_Disproportionation rxn: `C[CH]CC(C)OO(57) <=> CCC[C](C)OO(78)` origin: intra_H_migration rxn: `CCOO(36) + CC[C](CC)OO(95) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]C(CC)OO(51) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC(CC)OO(52) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(106) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(107) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(108) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(109) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(44) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(110) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(111) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(112) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(27) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(48) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(113) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(108) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(44) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(110) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(111) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(112)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(108) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(44) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(110) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(111) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(112) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(56)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(121)` origin: R_Addition_MultipleBond rxn: `CC(33) + CCC(CC)O[O](29) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(33) + CC[C](CC)OO(95)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(33) + C[CH]C(CC)OO(51)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC(CC)OO(52) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH]C=CC(41) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(41) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(42) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(42) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(45) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(45) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(46) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(46) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(108) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(111) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(112) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(111) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CCCOO(35) + C=CC[CH]C(108) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(44)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCC=C(110) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + C=[C]CCC(111) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + [CH]=CCCC(112) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + C=CC[CH]C(108) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](31) + C=CCCC(17) <=> CCOO(36) + [CH2]C=CCC(44)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC=C(110) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + C=[C]CCC(111) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + [CH]=CCCC(112) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](31) + CCCCCO[O](103) <=> oxygen(1) + CC[O](85) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCCCO[O](103) <=> oxygen(1) + CC=O(72) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCCCO[O](103) <=> oxygen(1) + CCO(89) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `[CH2]CCCC(12) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(51) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(51) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(52) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(52) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C=CC[CH]C(108) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(108) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(111) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(111) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(112) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(112) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](104) <=> [CH2]C=CCC(44) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](103) <=> [CH2]C=CCC(44) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](31) + CCCCCO[O](103)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(132) <=> CCOO(36)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](85) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + CCO[O](31) <=> CCOO(36)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(133) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(76) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(73) <=> CCOO(36)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(76) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(73) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + C[CH]OO(76)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + [CH2]COO(73)` origin: H_Abstraction rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(73) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(76) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(73) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](29) <=> [CH2]C=CCC(44) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(44) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(76) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `[CH2]COO(73) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CC[O](85) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCC(CC)OO(34) <=> O(62) + CC[O](85) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCC(CC)OO(34) <=> O(62) + CCO[O](31) + CCC([O])CC(61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(76) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(73) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(73) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(136) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(118) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(119) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(136) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(118) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(119) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(138) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(138) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCOO(36) + CCOO(36) <=> O(62) + CC[O](85) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](31) + CC([O])CC(C)OO(127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](85) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CC[O](85) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(108) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(44) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(108) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(44) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(108) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(44) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(57) <=> [CH2]C=CCC(44) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `OO(21) + CCOO(36) <=> [O]O(13) + O(62) + CC[O](85)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(120) <=> CCCCC[O](128)` origin: R_Addition_MultipleBond rxn: `C=O(146) + [CH2]CCC(9) <=> CCCCC[O](128)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](128) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> CCCCC[O](128)` origin: intra_H_migration rxn: `CC[CH]CCO(149) <=> CCCCC[O](128)` origin: intra_H_migration rxn: `CCCCC[O](128) <=> [CH2]CCCCO(151)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](128) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](128) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](128) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](128) <=> CCCCCOOO(159)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](128) <=> C[CH]C=CC(41) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](128) <=> [CH2]CC=CC(42) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](128) <=> [CH2]C=CCC(44) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(45) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128)` origin: H_Abstraction rxn: `C[C]=CCC(46) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(55) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(57) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(56) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(58) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> CC[C](CC)OO(95) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> C[CH]C(CC)OO(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> [CH2]CC(CC)OO(52) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> C=CC[CH]C(108) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> [CH2]C=CCC(44) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> [CH2]CCC=C(110) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(108)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(44)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(110)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(111)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(112)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(156)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(148)` origin: R_Addition_MultipleBond rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> C=CC[CH]C(108) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]C=CCC(44) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]CCC=C(110) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(136) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(118) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(119) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CC[CH]CCOO(122) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCC[CH]COO(121) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> C[CH]CCCOO(123) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCCC[CH]OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> [CH2]CCCCOO(124) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](128)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](128) <=> CCCC(C)=O(54) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](128) <=> CCCCC=O(120) + CCCC(C)O(143)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)[O](64) <=> O(62) + CCCC(C)=O(54)` origin: Disproportionation rxn: `CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](128) + CCCCCO[O](103)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + C=CC[CH]C(108)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + [CH2]C=CCC(44)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCC=C(110) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + C=[C]CCC(111) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + [CH]=CCCC(112) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](128) <=> CCC(32) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](128) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CC=CC(C)OO(100) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> C=CCC(C)OO(101) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(69) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(94) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(69) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(94) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(170) + C=CC[CH]C(108) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + C=CC[CH]C(108) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(44) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + [CH2]C=CCC(44) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(110) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + [CH2]CCC=C(110) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(111) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + C=[C]CCC(111) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(112) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + [CH]=CCCC(112) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(136)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(118)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]C(CC(C)OO)OO(119) <=> [CH2]CCOO(70) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> C[CH]COO(69) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> CC[CH]OO(94) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> [CH2]CCOO(70) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](128)` origin: H_Abstraction rxn: `CC=O(72) + CCCCC[O](128) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(72) + CCCCC[O](128) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO[O](92) + CCCCCO[O](103) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(120)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(120)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(120)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(181) <=> CCCCC=O(120)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(182) <=> CCCCC=O(120)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(120)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(184) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(186) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](187) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(189) <=> CCCCC=O(120)` origin: R_Recombination rxn: `CCCCC=O(120) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `[CH2]C(C)CCO(190) <=> C[CH]CCCO(150)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(108) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `C=C(27) + C[CH]CO(191) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(192) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(193) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(149) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCCCO(151) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `C[CH]CCCO(150) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + CC=CCCO(192)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + C=CCCCO(193)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `CC[CH]CC(7) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + CCCC[CH]O(147) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(120)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(120) <=> CCCC[CH]OOO(197)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(120) <=> CCCCC([O])OO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + CC=CCCO(192)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + C=CCCCO(193)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(150) <=> CC(CCCO)OO(199)` origin: R_Recombination rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(32) + CC[CH]CC=O(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(32) + C[CH]CCC=O(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(32) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(120)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(32) + CCCC[C]=O(189)` origin: H_Abstraction rxn: `C[CH]C=CC(41) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]C=CC(41) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC=CC(42) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC=CC(42) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=[C]CC(45) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=[C]CC(45) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=CCC(46) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=CCC(46) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> C[CH]C=CC(41) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(42) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> [CH2]C=CCC(44) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(45) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[C]=CCC(46) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCC(CC)OO(34) <=> CCCCC=O(120) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCC(CC)OO(34) <=> CCCCC=O(120) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCC(CC)O[O](29) <=> CCCC=C[O](187) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCC(CC)OO(34) <=> CCCCC=O(120) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCC(CC)OO(34) <=> CCCCC=O(120) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)O[O](29) <=> CC=CCCO(192) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)O[O](29) <=> C=CCCCO(193) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(35) + CC[CH]CC=O(184) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCOO(35) + C[CH]CCC=O(186) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCCC=O(120) <=> CCCOO(35) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCCC=O(188) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCOO(35) + CCCC[C]=O(189) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[C](C)OO(78) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC[C](C)OO(78) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(55) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(57) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(56) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(58) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCC(CC)O[O](29) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[C](CC)OO(95) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[C](CC)OO(95) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]C(CC)OO(51) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]C(CC)OO(51) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CC(CC)OO(52) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CC(CC)OO(52) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(34) <=> CC[C](CC)OO(95) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(51) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(52) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC[C]=O(189) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=[C]CCC(111) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=[C]CCC(111) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(150) <=> [CH2]C=CCC(44) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC(CC(C)OO)O[O](104) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](104) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](104) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCCO[O](103) <=> CCCC=C[O](187) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[C](CC(C)OO)OO(136) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + C[C](CC(C)OO)OO(136) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC([CH]C(C)OO)OO(118) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CC([CH]C(C)OO)OO(118) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CC(C)OO)OO(119) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]C(CC(C)OO)OO(119) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(136) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(118) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(119) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCCC[CH]OO(138) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC[CH]OO(138) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(122) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(121) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(123) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(138) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(124) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(147) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(150) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]COO(69) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]COO(69) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]OO(94) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]OO(94) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCOO(70) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCOO(35) + C[CH]CCCO(150) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(69) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]OO(94) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CC[CH]CC=O(184) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> C[CH]CCC=O(186) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> [CH2]CCCC=O(188) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(147) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(147) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](128) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(147) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](128) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](187) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + CC[CH]CC=O(184) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + C[CH]CCC=O(186) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + CCCC=C[O](187) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + [CH2]CCCC=O(188) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + CCCC[C]=O(189) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=O(72) + C[CH]CCCO(150) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(72) + C[CH]CCCO(150) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCCO(150) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCCO(150) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC=O(120) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC=O(120) + CCC(CC)OO(34)` origin: Peroxyl_Termination rxn: `CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(120) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](103) <=> oxygen(1) + OO(21) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `CCCOO[O](92) + CCCCCO[O](103) <=> oxygen(1) + CCCOO(35) + CCCCC=O(120)` origin: Peroxyl_Termination The tested model has 640 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(41)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(31) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(41) <=> CCC(CC)O[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> CCCCCO[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(31) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> C[CH]CCCOO(63) + CCDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(120) spc: CCCCC[O](128) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(57) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(70) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](31) <=> [OH](22) + CC=O(72)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(72)` origin: Peroxyl_Termination rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [OH](22) + CCCCC=O(120)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:22 Current: Execution time (DD:HH:MM:SS): 00:00:01:25 Reference: Memory used: 2899.13 MB Current: Memory used: 2883.35 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:20 Current: Execution time (DD:HH:MM:SS): 00:00:02:26 Reference: Memory used: 2758.38 MB Current: Memory used: 2746.25 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2855.59 MB Current: Memory used: 2852.13 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:35 Reference: Memory used: 2963.58 MB Current: Memory used: 2969.62 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:22 Current: Execution time (DD:HH:MM:SS): 00:00:02:24 Reference: Memory used: 3434.38 MB Current: Memory used: 3421.70 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:36 Current: Execution time (DD:HH:MM:SS): 00:00:06:13 Reference: Memory used: 3332.50 MB Current: Memory used: 3382.35 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 35 species. Test model has 37 species. ❌ Original model has 211 reactions. Test model has 202 reactions. ❌ The original model has 6 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](35) spc: CC[CH]C(C)OO(52) spc: CCOO(71) spc: CCC1OC1C(108) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(113) spc: C=CCC(C)O(148) spc: CCC(156) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(192) The original model has 81 reactions that the tested model does not have. ❌ rxn: `CCO[O](35) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](19) <=> CCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](35) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CCCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]C(C)OO(52) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CCCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> C[CH]CC(C)OO(54)` origin: intra_H_migration rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCCCO[O](70) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCCCO[O](70) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCO[O](35) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [OH](21) + O(40) + CCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + O(40) + CC=O(99)` origin: Peroxyl_Termination rxn: `C[CH]C(CC)OO(31) <=> [OH](21) + CCC1OC1C(108)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](21) + CCC1OC1C(108)` origin: Cyclic_Ether_Formation rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCO[O](34) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](34) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](127) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](127) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(131) <=> CC(CC(C)OO)O[O](127) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(131) <=> CC(CC(C)OO)O[O](127) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 72 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](41) <=> [CH2]CCC(C)O(113)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61)` origin: H_Abstraction rxn: `OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156)` origin: H_Abstraction rxn: `[OH](25) + CCC(156) <=> O(42) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156)` origin: Disproportionation rxn: `CCCO[O](154) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156)` origin: H_Abstraction rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(113) <=> [O]O(13) + C=CCC(C)O(148)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(148) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(113) <=> OO(23) + C=CCC(C)O(148)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(148) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCCC(C)O[O](20) <=> C=CCC(C)O(148) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCC(CC)O[O](22) <=> C=CCC(C)O(148) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(148) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCCCCO[O](61) <=> C=CCC(C)O(148) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(148) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(148) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(113) <=> CCC(156) + C=CCC(C)O(148)` origin: Disproportionation rxn: `CCCO[O](154) + [CH2]CCC(C)O(113) <=> CCCOO(159) + C=CCC(C)O(148)` origin: Disproportionation rxn: `C=CCC(C)O(148) <=> CC=O(107) + C=CC(18)` origin: Retroene rxn: `[OH](25) + CCC[O](179) <=> CCCOO(159)` origin: R_Recombination rxn: `CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](25) + [CH2]CCC(C)O(113) <=> O(42) + C=CCC(C)O(148)` origin: Disproportionation rxn: `CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(18)` origin: R_Addition_MultipleBond rxn: `C=O(192) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 197 species. Test model has 248 species. ❌ Original model has 1406 reactions. Test model has 2057 reactions. ❌ The original model has 38 species that the tested model does not have. ❌ spc: CCOOO[O](69) spc: COO(95) spc: C[CH]C(C)OO(106) spc: CCC(C)C=O(107) spc: CCC1OC1C(108) spc: CC=C(CC)OO(109) spc: C=CC(CC)OO(110) spc: CC=COO(111) spc: CCC([O])C(C)O(112) spc: CC[CH]COO(113) spc: CCC=C(C)OO(115) spc: CCC=COO(117) spc: C=CC(C)OO(118) spc: CCC(O)C(C)[O](119) spc: CCC(OO)C(C)O[O](125) spc: CCC(O[O])C(C)OO(126) spc: [CH]C(166) spc: O-2(167) spc: CCC1CO1(168) spc: CC1OC1C(169) spc: CC1[CH]O1(170) spc: CC[C]1OC1C(171) spc: CCC1[CH]O1(172) spc: CCC1O[C]1C(173) spc: [CH2]C1OC1C(174) spc: C[CH]C1OC1C(175) spc: [CH2]C1OC1CC(176) spc: [CH2]CC1OC1C(177) spc: CC=CC(178) spc: C=CC(C)C(179) spc: [CH2]C=CC(180) spc: C[CH]C=CC(182) spc: [CH]=CCC(184) spc: CC=[C]CC(185) spc: C[C]=CCC(186) spc: CC[C]CC(187) spc: C[CH]C(CC)OOO(192) spc: CC[CH]C(C)OOO(193) The tested model has 89 species that the original model does not have. ❌ spc: CC(=O)CCOO(115) spc: C=C(C)OC(C)OO(116) spc: CC(O)=CC(C)OO(117) spc: C=C(O)CC(C)OO(118) spc: CC1CC(C)(O)OO1(119) spc: CC(=O)CC(C)[O](120) spc: C[CH]CC(C)=O(121) spc: CC(=O)CC(C)O[O](122) spc: C=C(C)[O](123) spc: CC(=O)C[CH]OO(124) spc: C[C](CC(C)=O)OO(125) spc: CC([O])=CC(C)OO(127) spc: [CH2]C(CC(C)=O)OO(128) spc: CC(C[C]=O)OO(129) spc: C=C([O])CC(C)OO(130) spc: C=C(C)O(131) spc: C=COO(132) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(145) spc: [CH2]CO(147) spc: C=CCC(C)O(148) spc: [CH2]C(C)O(149) spc: CC(O)CCCO[O](155) spc: CC(O)CCCOO(160) spc: CC([O])O(165) spc: C=[C]C(171) spc: C[C]C(173) spc: [CH]CC(174) spc: CC(C)O[O](178) spc: CC(C)O(182) spc: CC1COC1C(183) spc: C=COC(C)C(184) spc: C=COCCC(185) spc: C=CCOCC(186) spc: C=O(192) spc: CC[CH]O(193) spc: C[CH]CO(194) spc: [CH2]CCO(195) spc: C=CCCO(196) spc: C=CC=CC(197) spc: C=CCC=C(198) spc: C=CCC(C)[O](199) spc: C=CC[CH]O(200) spc: C=CC[C](C)O(201) spc: C=C[CH]C(C)O(202) spc: [CH2]C(O)CC=C(203) spc: C=[C]CC(C)O(204) spc: [CH]=CCC(C)O(205) spc: C[C]CC(C)O(206) spc: [CH]CCC(C)O(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: [H][H](212) spc: C=COC(213) spc: CC=CO(214) spc: CC=C[O](215) spc: [CH2]CC=O(216) spc: CC[C]=O(217) spc: [CH2]O(218) spc: C[O](219) spc: [O]OCO(220) spc: [CH2]OOO(221) spc: [O]COO(222) spc: CCC(O)O[O](223) spc: CC[CH]OOO(224) spc: CCC([O])OO(225) spc: CC1COO1(226) spc: C=COOC(227) spc: C=COCO(228) spc: CCC1OOC1C(229) spc: C=COOCCC(230) spc: C=COC(O)CC(231) spc: CC=COOCC(232) spc: CC=COC(C)O(233) spc: C[CH]OCC(234) spc: CC1CCO1(235) spc: CC1COC1(236) spc: C=CCOC(237) spc: CCCOOCC(238) spc: C1COO1(239) spc: CCC1COO1(240) spc: CC=COOC(241) spc: CC=COCO(242) spc: [CH2]OCC(243) spc: CC[CH]OCC(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 432 reactions that the tested model does not have. ❌ rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](19) <=> CCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](35) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCO[O](35) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [OH](21) + O(40) + CCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]C(CC)OO(31) <=> [OH](21) + CCC1OC1C(108)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](21) + CCC1OC1C(108)` origin: Cyclic_Ether_Formation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](19)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + CO[O](67) <=> CCO[O](35)` origin: 1,2_Insertion_carbene rxn: `CCO[O](35) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](35) <=> C[CH]OO(62)` origin: intra_H_migration rxn: `CCO[O](35) <=> [CH2]COO(68)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](35) <=> CCOOO[O](69)` origin: R_Recombination rxn: `CCOO(71) + CC[C](CC)OO(46) <=> CCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CC(CC)OO(32) <=> CCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(71) + CCC[C](C)OO(64) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]C(CCC)OO(53) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCC(C)OO(55) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + [OH](21) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(95) <=> CCOO(71)` origin: 1,2_Insertion_carbene rxn: `[OH](21) + CC[O](96) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + CCO[O](35) <=> CCOO(71)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(91) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(62) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(68) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(62) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(68) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)OO(23) <=> O(40) + CC[O](96) + CCC(CC)O[O](19)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCC(CC)OO(23) <=> O(40) + CCO[O](35) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CC[O](96) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCCCOO(89) <=> O(40) + CC[O](96) + CCCCCO[O](70)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCCCOO(89) <=> O(40) + CCO[O](35) + CCCCC[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + C[CH]C(C)OO(106) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(106) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(31) <=> [OH](21) + CCC(C)C=O(107)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(109) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(110) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(111) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(31) <=> CC[C](CC)OO(46)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(31) <=> CCC([O])C(C)O(112)` origin: intra_OH_migration rxn: `[CH2](3) + CC[CH]COO(113) <=> CC[CH]C(C)OO(52)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(106) <=> CC[CH]C(C)OO(52)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(52) <=> [OH](21) + CCC(C)C=O(107)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(114) <=> CC[CH]C(C)OO(52)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(115) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(116) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(117) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(118) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(52) <=> CCC[C](C)OO(64)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(53) <=> CC[CH]C(C)OO(52)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(55) <=> CC[CH]C(C)OO(52)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) <=> CCC(O)C(C)[O](119)` origin: intra_OH_migration rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + CC=C(CC)OO(109)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + C=CC(CC)OO(110)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> CCC(OO)C(C)O[O](125)` origin: R_Recombination rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCC=C(C)OO(115)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> [O]O(13) + CC=CC(C)OO(116)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> CCC(O[O])C(C)OO(126)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> OO(20) + CC=CC(C)OO(116)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> OO(20) + C=CCC(C)OO(122)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(109) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(110) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(115) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(116) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(109) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(110) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(115) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(116) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(109) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(110) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(115) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(116) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(23) <=> CC[C](CC)OO(46) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(23) <=> CC[C](CC)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(109) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(110) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(115) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(116) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCC[C](C)OO(64) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCC[C](C)OO(64) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(54) <=> CC=CC(C)OO(116) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(54) <=> C=CCC(C)OO(122) + pentane(2)` origin: Disproportionation rxn: `C[CH]OO(62) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(68) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> C=CC[CH]C(75) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(77) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCC=C(78) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=[C]CCC(79) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH]=CCCC(80) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(52) <=> C=CC[CH]C(75) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(52) <=> [CH2]C=CCC(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC=C(78) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C=[C]CCC(79) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH]=CCCC(80) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CCCCCO[O](70) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(109) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(110) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(115) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(116) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CC[CH]CCOO(85) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC[CH]COO(84) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCCCCOO(89)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> C[CH]CCCOO(86) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCC[CH]OO(93) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCCOO(87) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCCCCOO(89)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CC[CH]CCOO(85) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC[CH]COO(84) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCCCOO(89)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> C[CH]CCCOO(86) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCC[CH]OO(93) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCCOO(87) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCCCOO(89)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> CCCO[O](34) + CCCC(C)O(128)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> C[CH]COO(48) + CCCC(C)O(128)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> CC[CH]OO(45) + CCCC(C)O(128)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> [CH2]CCOO(49) + CCCC(C)O(128)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> CCO[O](35) + CCCC(C)O(128)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> C[CH]OO(62) + CCCC(C)O(128)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> [CH2]COO(68) + CCCC(C)O(128)` origin: H_Abstraction rxn: `OO(20) + CCOO(71) <=> [O]O(13) + O(40) + CC[O](96)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](61) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(109) + CCCC(C)O(128)` origin: Disproportionation rxn: `CCCC(C)[O](61) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(110) + CCCC(C)O(128)` origin: Disproportionation rxn: `CCCC(C)[O](61) + C[CH]C(CC)OO(31) <=> CCCC(C)=O(51) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(115) + CCCC(C)O(128)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(116) + CCCC(C)O(128)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CC[CH]C(C)OO(52) <=> CCCC(C)=O(51) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]OO(24) + CCCC(C)OO[O](124) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `C[CH]COO(48) + CCC(CC)OO(23) <=> CCCOO(58) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CC[CH]OO(45) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCC(CC)OO(23) <=> CCCOO(58) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]COO(48) + CCCC(C)OO(59) <=> CCCOO(58) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CC[CH]OO(45) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCCC(C)OO(59) <=> CCCOO(58) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=O(99) + C[CH]C(CC)OO(31) <=> C=C[O](148) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=O(99) + C[CH]C(CC)OO(31) <=> C[C]=O(149) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=O(99) + CC[CH]C(C)OO(52) <=> C=C[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(99) + CC[CH]C(C)OO(52) <=> C[C]=O(149) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH]C(166) + CCC=O(157) <=> CCC1OC1C(108)` origin: 1+2_Cycloaddition rxn: `O-2(167) + CC=CCC(16) <=> CCC1OC1C(108)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(168) <=> CCC1OC1C(108)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(169) <=> CCC1OC1C(108)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(169) <=> CCC1OC1C(108)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(170) <=> CCC1OC1C(108)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(171) <=> CCC1OC1C(108)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(172) <=> CCC1OC1C(108)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(173) <=> CCC1OC1C(108)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(174) <=> CCC1OC1C(108)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(175) <=> CCC1OC1C(108)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(176) <=> CCC1OC1C(108)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(177) <=> CCC1OC1C(108)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(178) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(178) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(179) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(180) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(181) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(182) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(183) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(184) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(77) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(185) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(186) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(187) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(81) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + CC[C]1OC1C(171) <=> oxygen(1) + CCC1OC1C(108)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(173) <=> oxygen(1) + CCC1OC1C(108)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(175) <=> oxygen(1) + CCC1OC1C(108)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(176) <=> oxygen(1) + CCC1OC1C(108)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(177) <=> oxygen(1) + CCC1OC1C(108)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(182) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(183) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(77) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(185) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(186) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH]C(CC)OOO(192) <=> [O]O(13) + CCC1OC1C(108)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(193) <=> [O]O(13) + CCC1OC1C(108)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(171) <=> [O]O(13) + CCC1OC1C(108)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(173) <=> [O]O(13) + CCC1OC1C(108)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(175) <=> [O]O(13) + CCC1OC1C(108)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(176) <=> [O]O(13) + CCC1OC1C(108)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(177) <=> [O]O(13) + CCC1OC1C(108)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(182) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(183) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(77) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(185) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(186) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(108) + CC[CH]CC(7) <=> CC[C]1OC1C(171) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(108) + CC[CH]CC(7) <=> CCC1O[C]1C(173) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(175) + pentane(2) <=> CCC1OC1C(108) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + pentane(2) <=> CCC1OC1C(108) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + pentane(2) <=> CCC1OC1C(108) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(182) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(185) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(186) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCC1OC1C(108) + C[CH]CCC(11) <=> CC[C]1OC1C(171) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(108) + C[CH]CCC(11) <=> CCC1O[C]1C(173) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(175) + pentane(2) <=> CCC1OC1C(108) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + pentane(2) <=> CCC1OC1C(108) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + pentane(2) <=> CCC1OC1C(108) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(182) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(185) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(186) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(108) <=> CCC(37) + CC[C]1OC1C(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(108) <=> CCC(37) + CCC1O[C]1C(173)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(108) <=> CCC(37) + C[CH]C1OC1C(175)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C1OC1CC(176) <=> [CH2]CC(5) + CCC1OC1C(108)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC1OC1C(177) <=> [CH2]CC(5) + CCC1OC1C(108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(182)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC=CC(183) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(77)` origin: H_Abstraction rxn: `CCC(37) + CC=[C]CC(185) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(37) + C[C]=CCC(186) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(171) + CCC(CC)OO(23) <=> CCC1OC1C(108) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CCC1O[C]1C(173) + CCC(CC)OO(23) <=> CCC1OC1C(108) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[CH]C1OC1C(175) + CCC(CC)OO(23) <=> CCC1OC1C(108) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + CCC(CC)OO(23) <=> CCC1OC1C(108) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + CCC(CC)OO(23) <=> CCC1OC1C(108) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(182) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC=[C]CC(185) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[C]=CCC(186) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCOO(58) + CC[C]1OC1C(171) <=> CCCO[O](34) + CCC1OC1C(108)` origin: H_Abstraction rxn: `CCCOO(58) + CCC1O[C]1C(173) <=> CCCO[O](34) + CCC1OC1C(108)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C1OC1C(175) <=> CCCO[O](34) + CCC1OC1C(108)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C1OC1CC(176) <=> CCCO[O](34) + CCC1OC1C(108)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC1OC1C(177) <=> CCCO[O](34) + CCC1OC1C(108)` origin: H_Abstraction rxn: `CCCO[O](34) + CC=CCC(16) <=> CCCOO(58) + C[CH]C=CC(182)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC=CC(183) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C=CCC(77) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + CC=[C]CC(185) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + C[C]=CCC(186) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(171) + CCCC(C)OO(59) <=> CCC1OC1C(108) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(173) + CCCC(C)OO(59) <=> CCC1OC1C(108) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(175) + CCCC(C)OO(59) <=> CCC1OC1C(108) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + CCCC(C)OO(59) <=> CCC1OC1C(108) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + CCCC(C)OO(59) <=> CCC1OC1C(108) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(182) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(185) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(186) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(53) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(53) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCC1OC1C(108) + [CH2]CCCC(12) <=> CC[C]1OC1C(171) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(108) + [CH2]CCCC(12) <=> CCC1O[C]1C(173) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(108) + [CH2]CCCC(12) <=> C[CH]C1OC1C(175) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + pentane(2) <=> CCC1OC1C(108) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + pentane(2) <=> CCC1OC1C(108) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(182) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(185) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(186) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC[C]1OC1C(171) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `CCC1O[C]1C(173) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]C1OC1C(175) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `[CH2]C1OC1CC(176) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `[CH2]CC1OC1C(177) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `CC[C]1OC1C(171) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `CCC1O[C]1C(173) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]C1OC1C(175) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `[CH2]C1OC1CC(176) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `[CH2]CC1OC1C(177) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(108)` origin: Disproportionation rxn: `C=CC[CH]C(75) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(75) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(78) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(186) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(182) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(183) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(185) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(186) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(171) + CCCCCOO(89) <=> CCC1OC1C(108) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CCC1O[C]1C(173) + CCCCCOO(89) <=> CCC1OC1C(108) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[CH]C1OC1C(175) + CCCCCOO(89) <=> CCC1OC1C(108) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + CCCCCOO(89) <=> CCC1OC1C(108) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + CCCCCOO(89) <=> CCC1OC1C(108) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](70) <=> C[CH]C=CC(182) + CCCCCOO(89)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC=[C]CC(185) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[C]=CCC(186) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[CH]CCOO(85) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(85) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(84) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(84) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(86) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(86) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(87) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(87) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]COO(48) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(48) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(45) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(45) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(49) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(49) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(128)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `CCC1OC1C(108) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(171) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC1OC1C(108) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(173) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C1OC1C(175) + CCC(CC)OO(23) <=> CCC1OC1C(108) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + CCC(CC)OO(23) <=> CCC1OC1C(108) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + CCC(CC)OO(23) <=> CCC1OC1C(108) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> C[CH]C=CC(182) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(77) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=[C]CC(185) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[C]=CCC(186) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(131) <=> C[C](CC(C)OO)OO(190) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(142) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(131)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(143) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(131)` origin: H_Abstraction rxn: `CCC1OC1C(108) + C[CH]CC(C)OO(54) <=> CC[C]1OC1C(171) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(108) + C[CH]CC(C)OO(54) <=> CCC1O[C]1C(173) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(175) + CCCC(C)OO(59) <=> CCC1OC1C(108) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + CCCC(C)OO(59) <=> CCC1OC1C(108) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + CCCC(C)OO(59) <=> CCC1OC1C(108) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(54) <=> C[CH]C=CC(182) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(54) <=> [CH2]C=CCC(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(185) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `C[C]=CCC(186) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC[C]1OC1C(171) + CC(CC(C)OO)OO(131) <=> CCC1OC1C(108) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `CCC1O[C]1C(173) + CC(CC(C)OO)OO(131) <=> CCC1OC1C(108) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `C[CH]C1OC1C(175) + CC(CC(C)OO)OO(131) <=> CCC1OC1C(108) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(176) + CC(CC(C)OO)OO(131) <=> CCC1OC1C(108) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(177) + CC(CC(C)OO)OO(131) <=> CCC1OC1C(108) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](127) <=> C[CH]C=CC(182) + CC(CC(C)OO)OO(131)` origin: H_Abstraction rxn: `[CH2]CC=CC(183) + CC(CC(C)OO)OO(131) <=> CC=CCC(16) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CC(CC(C)OO)OO(131) <=> CC=CCC(16) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `CC=[C]CC(185) + CC(CC(C)OO)OO(131) <=> CC=CCC(16) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(186) + CC(CC(C)OO)OO(131) <=> CC=CCC(16) + CC(CC(C)OO)O[O](127)` origin: H_Abstraction rxn: `C[CH]O(150) + CC[C]1OC1C(171) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]O(150) + CCC1O[C]1C(173) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]O(150) + C[CH]C1OC1C(175) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]O(150) + [CH2]C1OC1CC(176) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]O(150) + [CH2]CC1OC1C(177) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `CC[O](96) + CC[C]1OC1C(171) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `CC[O](96) + CCC1O[C]1C(173) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `CC[O](96) + C[CH]C1OC1C(175) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `CC[O](96) + [CH2]C1OC1CC(176) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `CC[O](96) + [CH2]CC1OC1C(177) <=> CC=O(99) + CCC1OC1C(108)` origin: Disproportionation rxn: `C=C[O](148) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](148) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(149) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(149) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(150) + C[CH]C=CC(182) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(150) + [CH2]CC=CC(183) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(150) + [CH2]C=CCC(77) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(150) + CC=[C]CC(185) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(150) + C[C]=CCC(186) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + C[CH]C=CC(182) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + [CH2]CC=CC(183) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + [CH2]C=CCC(77) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + CC=[C]CC(185) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + C[C]=CCC(186) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(171) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `CC[C]1OC1C(171) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `CCC1O[C]1C(173) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `CCC1O[C]1C(173) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]C1OC1C(175) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]C1OC1C(175) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `[CH2]C1OC1CC(176) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `[CH2]C1OC1CC(176) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `[CH2]CC1OC1C(177) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `[CH2]CC1OC1C(177) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(108)` origin: Disproportionation rxn: `C[CH]C=CC(182) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(182) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(183) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(183) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(185) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(185) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(186) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(186) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(190) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(142) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(143) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(190) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(142) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(143) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](134) <=> oxygen(1) + [O]O(13) + CCCCCO[O](70)` origin: Peroxyl_Disproportionation The tested model has 1083 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(113) <=> [O]O(13) + C=CCC(C)O(148)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(148) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(113) <=> OO(23) + C=CCC(C)O(148)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(148) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCCC(C)O[O](20) <=> C=CCC(C)O(148) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCC(CC)O[O](22) <=> C=CCC(C)O(148) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(148) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCCCCO[O](61) <=> C=CCC(C)O(148) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(148) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(148) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(113) <=> CCC(156) + C=CCC(C)O(148)` origin: Disproportionation rxn: `CCCO[O](154) + [CH2]CCC(C)O(113) <=> CCCOO(159) + C=CCC(C)O(148)` origin: Disproportionation rxn: `C=CCC(C)O(148) <=> CC=O(107) + C=CC(18)` origin: Retroene rxn: `[OH](25) + [CH2]CCC(C)O(113) <=> O(42) + C=CCC(C)O(148)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159)` origin: Disproportionation rxn: `[C-]#[O+](114) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(115) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(116) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(117) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(119)` origin: Korcek_step1 rxn: `[OH](25) + CC(=O)CC(C)[O](120) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(121) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](122) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(52) + C=C(C)[O](123) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(124) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(125) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(126) + [CH2]C(C)OO(55) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(127) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(128) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(129) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(130) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(132) + C=C(C)O(131)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](122) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(125) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(127) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(128) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(130) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](122) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(125) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(127) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(128) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(130)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](122) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(127) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](122) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(127) + CCC(CC)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](120) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](122) + CCCC(C)[O](41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](120) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](122) + CCC([O])CC(44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(127) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `[OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + C[C](CC(C)OO)OO(104)` origin: H_Abstraction rxn: `[OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC([CH]C(C)OO)OO(96)` origin: H_Abstraction rxn: `[OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + [CH2]C(CC(C)OO)OO(97)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](122)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(125)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(127)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(128)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(130)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(104)` origin: R_Addition_MultipleBond rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](120) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](122) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> CC=CC(C)OO(88) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)OO(89) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](122) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(125) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(127) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C=C([O])CC(C)OO(130) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](120)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [OH](25) + O(42) + CC(=O)CC(C)O[O](122)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[O]O(13) + CC([O])CC(C)OO(99) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) <=> CCCC(C)=O(31) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `CC([O])=CC(C)OO(127) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `[OH](25) + C[C](O)CC(C)OO(133) <=> O(42) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[OH](25) + CC([O])CC(C)OO(99) <=> O(42) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(104) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)[O](120) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)O[O](122) + CC([O])CC(C)OO(99)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[C](O)CC(C)OO(133) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + C[C](CC(C)OO)OO(104) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + C[C](CC(C)OO)OO(104) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC(=O)CC(C)O[O](122) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C[C](CC(C)=O)OO(125) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC([O])=CC(C)OO(127) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> [CH2]C(CC(C)=O)OO(128) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C=C([O])CC(C)OO(130) + CCCC(C)O(46)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)[O](120) + CC(=O)CC(C)O[O](122)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)O[O](122) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 35 species. Test model has 37 species. ❌ Original model has 211 reactions. Test model has 202 reactions. ❌ The original model has 6 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](35) spc: CC[CH]C(C)OO(52) spc: CCOO(71) spc: CCC1OC1C(108) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(113) spc: C=CCC(C)O(148) spc: CCC(156) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(192) The original model has 81 reactions that the tested model does not have. ❌ rxn: `CCO[O](35) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](19) <=> CCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](35) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CCCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]C(C)OO(52) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CCCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> C[CH]CC(C)OO(54)` origin: intra_H_migration rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCCCO[O](70) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCCCO[O](70) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCO[O](35) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [OH](21) + O(40) + CCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + O(40) + CC=O(99)` origin: Peroxyl_Termination rxn: `C[CH]C(CC)OO(31) <=> [OH](21) + CCC1OC1C(108)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](21) + CCC1OC1C(108)` origin: Cyclic_Ether_Formation rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCO[O](34) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](34) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](127) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](127) <=> CC=CCC(16) + CC(CC(C)OO)OO(131)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(131) <=> CC(CC(C)OO)O[O](127) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(131) <=> CC(CC(C)OO)O[O](127) + CCCC(C)OO(59)` origin: H_Abstraction
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:42 Reference: Memory used: 2680.22 MB Current: Memory used: 2679.99 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:04 Current: Execution time (DD:HH:MM:SS): 00:00:03:03 Reference: Memory used: 3589.92 MB Current: Memory used: 3571.50 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:44 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2857.46 MB Current: Memory used: 2857.01 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:08 Reference: Memory used: 2772.35 MB Current: Memory used: 2766.99 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Passed Edge Comparison ✅ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:11 Current: Execution time (DD:HH:MM:SS): 00:00:02:18 Reference: Memory used: 2908.70 MB Current: Memory used: 2905.45 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](189) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](30) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CCOO(70) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCO[O](31) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(35) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(34) + CCCCCOO(105) <=> O(62) + CCCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCCO[O](29) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](29) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(63)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> oxygen(1) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(63) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(63) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `C[CH]CCCOO(63) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCCOO(63) <=> [O]O(13) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCOO(63) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(38) <=> O(40) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](39) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](37) <=> C=CC(18) + CCC(CC)OO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(63) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)OO(42) <=> CCC(170) + CCC(CC)O[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + CCCCCO[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170)` origin: H_Abstraction rxn: `[OH](22) + CCC(170) <=> O(40) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170)` origin: Disproportionation rxn: `CCCO[O](166) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18)` origin: Disproportionation rxn: `CCCOO(174) + C[CH]CCCOO(63) <=> CCCO[O](166) + CCCCCOO(38)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(174) + CC(C[CH]COO)OO(118) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(174) <=> CCCO[O](166) + CCC(170)` origin: H_Abstraction rxn: `[O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](189) + CCCC(C)[O](39)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](189) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCC[O](189) <=> CCCOO(174)` origin: R_Recombination rxn: `CCCOO(174) + CCC(CC)OO(42) <=> O(40) + CCC[O](189) + CCC(CC)O[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCC(C)OO(24) <=> O(40) + CCC[O](189) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(98) + CCCCCOO(38) <=> CCCOO(174) + C[CH]CCCOO(63)` origin: H_Abstraction rxn: `CCCOO(174) + CCCCCOO(38) <=> O(40) + CCC[O](189) + CCCCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](189) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(98) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](189) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(174) <=> [O]O(13) + O(40) + CCC[O](189)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(98) + CCC(170) <=> [CH2]CC(5) + CCCOO(174)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(98) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `CCCOO(174) + CCCOO(174) <=> O(40) + CCC[O](189) + CCCO[O](166)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1613 reactions. Test model has 1590 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](78) spc: CCOOO[O](81) spc: CCOOOO(86) spc: CCO(89) spc: CCCOOOOCC(90) spc: CCOOOOCC(91) spc: CCOO[O](93) spc: [CH2]CC=C(112) spc: C=CC[CH]C(113) spc: C=[C]CCC(116) spc: [CH]=CCCC(117) spc: [CH]CCCC(118) spc: COO(132) spc: CCCC[CH]O(154) spc: CCC[CH]CO(155) spc: CC[CH]CCO(156) spc: C[CH]CCCO(157) spc: [CH2]CCCCO(158) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=C[O](187) spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)O[O](195) spc: CCCCC(O)O[O](196) spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(92) spc: CC1CCCO1(93) spc: CC=CCCOO(94) spc: C=CCCCOO(95) spc: CC(O)CCC[O](97) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(122) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(161) spc: C=CCC(C)O(164) spc: [CH2]C(C)O(165) spc: CC(O)CCCO[O](167) spc: C=[C]C(182) spc: C[C]C(183) spc: [CH]CC(184) spc: CC(C)O[O](188) spc: CC(C)O(193) spc: CC1COC1C(194) spc: C=COC(C)C(195) spc: C=CCOCC(197) spc: CCCOOO(201) spc: CC[CH]O(206) spc: [CH2]CCO(208) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 661 reactions that the tested model does not have. ❌ rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](30) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](31) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `[H](8) + C=C(26) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(33) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(33) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(26)` origin: Disproportionation rxn: `oxygen(1) + CC(33) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(32)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(33) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(33)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(33) + C[CH]C=CC(48) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC=CC(49) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]C=CCC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + CC=[C]CC(52)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + C[C]=CCC(53)` origin: H_Abstraction rxn: `CCCO[O](29) <=> [OH](22) + CCC=O(68)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](78) <=> CCO[O](31)` origin: 1,2_Insertion_carbene rxn: `CCO[O](31) <=> [O]O(13) + C=C(26)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](31) <=> C[CH]OO(73)` origin: intra_H_migration rxn: `CCO[O](31) <=> [CH2]COO(79)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](31) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + [OH](22) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](31) <=> CCOOOO(86)` origin: R_Recombination rxn: `CC(33) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CCC[C](C)OO(75)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CC[CH]C(C)OO(40)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CC(33) + [CH2]C(CCC)OO(41) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCC(C)OO(43) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](31) + CC=CCC(16) <=> CCOO(36) + C[CH]C=CC(48)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC=CC(49) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C=CCC(51) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + CC=[C]CC(52) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + C[C]=CCC(53) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCO[O](31) + CCC(CC)O[O](30) <=> oxygen(1) + CC[O](84) + CCC([O])CC(64)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCC(CC)O[O](30) <=> oxygen(1) + CCO(89) + CCC(=O)CC(56)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCC(CC)O[O](30) <=> oxygen(1) + CC=O(85) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](29) <=> oxygen(1) + CC[O](84) + CCC[O](82)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCO[O](29) <=> oxygen(1) + CCO(89) + CCC=O(68)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](29) <=> oxygen(1) + CC=O(85) + CCCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](29) <=> CCCOOOOCC(90)` origin: R_Recombination rxn: `CCOO(36) + CCC[C](C)OO(75) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CC[CH]C(C)OO(40) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C(CCC)OO(41) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC(C)OO(43) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC[O](84) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC=O(85) + CCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCO[O](31) <=> CCOOOOCC(91)` origin: R_Recombination rxn: `CCOO[O](93) + CCC(CC)OO[O](67) <=> oxygen(1) + CCO[O](31) + CCC(CC)O[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](31) + CCCO[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](31) + CCO[O](31)` origin: Peroxyl_Disproportionation rxn: `C[CH]CC(C)OO(42) <=> CCC[C](C)OO(75)` origin: intra_H_migration rxn: `CCOO(36) + CC[C](CC)OO(101) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]C(CC)OO(57) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC(CC)OO(58) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(111) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(112) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(113) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(114) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(51) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(115) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(116) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(26) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(55) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(118) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(113) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(51) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(115) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(116) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(117)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(113) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(51) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(115) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(116) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(117) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(41)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(107)` origin: R_Addition_MultipleBond rxn: `CC(33) + CCC(CC)O[O](30) <=> C[CH2](6) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(35) <=> CC(33) + CC[C](CC)OO(101)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(35) <=> CC(33) + C[CH]C(CC)OO(57)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC(CC)OO(58) <=> C[CH2](6) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `C[CH]C=CC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(53) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(53) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(116) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CCCOO(34) + C=CC[CH]C(113) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](29) + C=CCCC(17) <=> CCCOO(34) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]CCC=C(115) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(34) + C=[C]CCC(116) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(34) + [CH]=CCCC(117) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC[C](C)OO(75) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(75) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CC[O](84) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CC=O(85) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CCO(89) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCOO(36) + C=CC[CH]C(113) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](31) + C=CCCC(17) <=> CCOO(36) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC=C(115) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + C=[C]CCC(116) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + [CH]=CCCC(117) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(57) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(57) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(58) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(58) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(51) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(113) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(116) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(116) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(117) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(51) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](31) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(132) <=> CCOO(36)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](84) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + CCO[O](31) <=> CCOO(36)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(133) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(73) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(79) <=> CCOO(36)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(73) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(79) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + C[CH]OO(73)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + [CH2]COO(79)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(51) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(73) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(73) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](30) <=> [CH2]C=CCC(51) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C[CH]OO(73) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `[CH2]COO(79) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CC[O](84) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCC(CC)OO(35) <=> O(62) + CC[O](84) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCC(CC)OO(35) <=> O(62) + CCO[O](31) + CCC([O])CC(64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(73) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(73) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(135) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(135) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCOO(36) + CCOO(36) <=> O(62) + CC[O](84) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CC[O](84) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](31) + CC([O])CC(C)OO(129)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](84) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(113) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(113) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(42) <=> [CH2]C=CCC(51) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(113) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `OO(21) + CCOO(36) <=> [O]O(13) + O(62) + CC[O](84)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(106) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `C=O(153) + [CH2]CCC(9) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CC[CH]CCO(156) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CCCCC[O](127) <=> [CH2]CCCCO(158)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> CCCCCOOO(161)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(49) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(52) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(53) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(75) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(42) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(41) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> CCC(CC)O[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> C[CH]C(CC)OO(57) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> [CH2]CC(CC)OO(58) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> C=CC[CH]C(113) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]C=CCC(51) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]CCC=C(115) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(113)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(115)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(116)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(117)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(150)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(155)` origin: R_Addition_MultipleBond rxn: `C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(113) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(115) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(108) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(107) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(109) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(135) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(123) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(124) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)[O](61) <=> O(62) + CCCC(C)=O(39)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCCC=O(106) + CCCC(C)O(143)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCC(C)=O(39) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + C=CC[CH]C(113)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCC=C(115) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + C=[C]CCC(116) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + [CH]=CCCC(117) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](127) <=> CCC(32) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CC=CC(C)OO(97) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> C=CCC(C)OO(98) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(69) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(69) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(170) + C=CC[CH]C(113) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=CC[CH]C(113) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(51) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]C=CCC(51) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(115) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCC=C(115) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(116) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=[C]CCC(116) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(117) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH]=CCCC(117) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + CC(CC(C)OO)OO(126) <=> CCCOO(34) + C[C](CC(C)OO)OO(138)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CC(CC(C)OO)OO(126) <=> CCCOO(34) + CC([CH]C(C)OO)OO(123)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]C(CC(C)OO)OO(124) <=> [CH2]CCOO(70) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> CCCO[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> C[CH]COO(69) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> CC[CH]OO(100) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> [CH2]CCOO(70) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](29) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(106)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(181) <=> CCCCC=O(106)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(182) <=> CCCCC=O(106)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(106)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(184) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(186) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](187) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(189) <=> CCCCC=O(106)` origin: R_Recombination rxn: `CCCCC=O(106) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `[CH2]C(C)CCO(190) <=> C[CH]CCCO(157)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(113) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `C=C(26) + C[CH]CO(191) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(192) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(193) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(156) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCCCO(158) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `C[CH]CCCO(157) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + CC=CCCO(192)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + C=CCCCO(193)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `CC[CH]CC(7) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + CCCC[CH]O(154) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(106)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(106) <=> CCCC[CH]OOO(197)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(106) <=> CCCCC([O])OO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + CC=CCCO(192)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + C=CCCCO(193)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(157) <=> CC(CCCO)OO(199)` origin: R_Recombination rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CC[CH]CC=O(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + C[CH]CCC=O(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(106)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CCCC[C]=O(189)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]C=CC(48) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]C=CC(48) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(52) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(53) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(53) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> C[CH]C=CC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(49) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[C]=CCC(53) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCC(CC)O[O](30) <=> CCCC=C[O](187) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)O[O](30) <=> CC=CCCO(192) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)O[O](30) <=> C=CCCCO(193) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCOO(34) + CC[CH]CC=O(184) <=> CCCO[O](29) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(34) + C[CH]CCC=O(186) <=> CCCO[O](29) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCO[O](29) + CCCCC=O(106) <=> CCCOO(34) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]CCCC=O(188) <=> CCCO[O](29) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(34) + CCCC[C]=O(189) <=> CCCO[O](29) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[C](C)OO(75) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[C](C)OO(75) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCC[C](C)OO(75) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(40) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(42) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(41) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC[C]=O(189) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]C(CC)OO(57) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]C(CC)OO(57) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CC(CC)OO(58) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CC(CC)OO(58) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)OO(35) <=> CCC(CC)O[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)OO(35) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(57) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(58) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCCO[O](104) <=> CCCC=C[O](187) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(192) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(193) + CCCCCOO(105)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(116) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(116) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(157) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCC[CH]OO(135) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC[CH]OO(135) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(108) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(107) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(109) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(135) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(110) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(123) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(124) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCO[O](29) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(69) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(69) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCOO(70) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCOO(34) + C[CH]CCCO(157) <=> CCCO[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(69) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(154) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(157) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CC[CH]CC=O(184) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> C[CH]CCC=O(186) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> [CH2]CCCC=O(188) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(154) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(154) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(154) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](187) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CC[CH]CC=O(184) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + C[CH]CCC=O(186) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CCCC=C[O](187) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCCC=O(188) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CCCC[C]=O(189) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=O(85) + C[CH]CCCO(157) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + C[CH]CCCO(157) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC=O(106) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC=O(106) + CCC(CC)OO(35)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(106) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(34) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(106)` origin: Peroxyl_Termination The tested model has 638 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` originDumping the whole log failed, please download it from GitHub 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Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](189) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](30) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CCOO(70) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCO[O](31) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(35) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(34) + CCCCCOO(105) <=> O(62) + CCCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCCO[O](29) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](29) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(63)` origin: intra_H_migration
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:26 Current: Execution time (DD:HH:MM:SS): 00:00:01:25 Reference: Memory used: 2889.70 MB Current: Memory used: 2892.23 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:29 Current: Execution time (DD:HH:MM:SS): 00:00:02:27 Reference: Memory used: 2756.38 MB Current: Memory used: 2749.86 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:56 Current: Execution time (DD:HH:MM:SS): 00:00:00:54 Reference: Memory used: 2860.36 MB Current: Memory used: 2875.70 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:36 Current: Execution time (DD:HH:MM:SS): 00:00:00:35 Reference: Memory used: 2989.61 MB Current: Memory used: 2951.33 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:28 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3444.48 MB Current: Memory used: 3436.14 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:58 Current: Execution time (DD:HH:MM:SS): 00:00:06:13 Reference: Memory used: 3349.45 MB Current: Memory used: 3391.02 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(30) spc: CCO[O](34) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(154) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(113) spc: C=CCC(C)O(152) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(204) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](34) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(61)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CCCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](70) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(58) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(30) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(30) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(30) <=> CCCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCCCO[O](70) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(23) <=> CCC(38) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](44) <=> [CH2]CCC(C)O(113)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(37) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(158)` origin: Disproportionation rxn: `CCCO[O](154) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(162)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(113) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(113) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + C[CH]CC(C)OO(37) <=> C=CCC(C)O(152) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(113) <=> CCC(158) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(107) + C=CC(18)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(113) <=> CCCOO(162) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](44)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](178) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `[OH](25) + CCC[O](178) <=> CCCOO(162)` origin: R_Recombination rxn: `CCCOO(162) + CCCC(C)OO(24) <=> O(42) + CCC[O](178) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCC(CC)OO(27) <=> O(42) + CCC[O](178) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(162) <=> [O]O(13) + O(42) + CCC[O](178)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](25) + [CH2]CCC(C)O(113) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CCCOO(162) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCCOO(162) <=> O(42) + CCC[O](178) + CCCO[O](154)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(179)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](22) <=> CCC=O(179) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](20) <=> CCC=O(179) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(18)` origin: R_Addition_MultipleBond rxn: `C=O(204) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(37) <=> CCC=O(179) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(158)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](154) <=> CCC=O(179) + CCCOO(162)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](71) spc: COO(96) spc: [CH2]COCCC(144) spc: C[CH]COCC(146) spc: [CH2]CCOCC(147) spc: CCCOCC(149) spc: CC[CH]COO(151) spc: C[CH]C(C)OO(152) spc: CCC(C)C=O(153) spc: CCC1OC1C(154) spc: CCC=C(C)OO(155) spc: CCC=COO(156) spc: C=CC(C)OO(157) spc: CCC(O)C(C)[O](158) spc: CC=C(CC)OO(165) spc: C=CC(CC)OO(166) spc: CC=COO(167) spc: CCC([O])C(C)O(168) spc: CCC(O[O])C(C)OO(169) spc: CCC(OO)C(C)O[O](170) spc: [CH]C(174) spc: O-2(175) spc: CCC1CO1(176) spc: CC1OC1C(177) spc: CC1[CH]O1(178) spc: CC[C]1OC1C(179) spc: CCC1[CH]O1(180) spc: CCC1O[C]1C(181) spc: [CH2]C1OC1C(182) spc: C[CH]C1OC1C(183) spc: [CH2]C1OC1CC(184) spc: [CH2]CC1OC1C(185) spc: CC=CC(189) spc: C=CC(C)C(190) spc: [CH2]C=CC(191) spc: C[CH]C=CC(193) spc: [CH]=CCC(195) spc: CC=[C]CC(196) spc: C[C]=CCC(197) spc: CC[C]CC(198) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(115) spc: C=C(C)OC(C)OO(116) spc: CC(O)=CC(C)OO(117) spc: C=C(O)CC(C)OO(118) spc: CC1CC(C)(O)OO1(119) spc: CC(=O)CC(C)[O](120) spc: C[CH]CC(C)=O(121) spc: CC(=O)CC(C)O[O](122) spc: C=C(C)[O](123) spc: CC(=O)C[CH]OO(124) spc: C[C](CC(C)=O)OO(125) spc: CC([O])=CC(C)OO(127) spc: [CH2]C(CC(C)=O)OO(128) spc: CC(C[C]=O)OO(129) spc: C=C([O])CC(C)OO(130) spc: C=C(C)O(131) spc: C=COO(132) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(149) spc: [CH2]CO(151) spc: C=CCC(C)O(152) spc: [CH2]C(C)O(153) spc: CC(O)CCCO[O](155) spc: CC(O)CCCOO(163) spc: C=[C]C(172) spc: C[C]C(174) spc: [CH]CC(175) spc: CC(C)O[O](181) spc: CC(C)O(182) spc: CC1COC1C(185) spc: C=COC(C)C(186) spc: C=CCOCC(188) spc: C=CCCO(192) spc: C=CC=CC(193) spc: C=CCC=C(194) spc: C=CCC(C)[O](195) spc: C=CC[CH]O(196) spc: C=CC[C](C)O(197) spc: C=C[CH]C(C)O(198) spc: [CH2]C(O)CC=C(199) spc: C=[C]CC(C)O(200) spc: [CH]=CCC(C)O(201) spc: C[C]CC(C)O(202) spc: [CH]CCC(C)O(203) spc: C=O(204) spc: CC[CH]O(205) spc: C[CH]CO(206) spc: [CH2]CCO(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: CCC1OOC1C(226) spc: C=COOCCC(227) spc: C=COC(O)CC(228) spc: CC=COOCC(229) spc: CC=COC(C)O(230) spc: CC1COO1(232) spc: C=COOC(233) spc: C=COCO(234) spc: CCCOOCC(235) spc: CC1CCO1(236) spc: CC1COC1(237) spc: C=CCOC(238) spc: CCC1COO1(240) spc: CC=COOC(241) spc: CC=COCO(242) spc: [CH2]OCC(243) spc: C1COO1(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 493 reactions that the tested model does not have. ❌ rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](34) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](19)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + CO[O](60) <=> CCO[O](34)` origin: 1,2_Insertion_carbene rxn: `CCO[O](34) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](34) <=> [CH2]COO(62)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](34) <=> CCOOO[O](71)` origin: R_Recombination rxn: `CCOO(72) + CC[C](CC)OO(52) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CC(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCC[C](C)OO(67) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]C(CCC)OO(47) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCC(C)OO(49) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + [OH](21) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(96) <=> CCOO(72)` origin: 1,2_Insertion_carbene rxn: `[OH](21) + CC[O](97) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + CCO[O](34) <=> CCOO(72)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(92) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(65) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(62) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(65) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(62) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)OO(23) <=> O(40) + CC[O](97) + CCC(CC)O[O](19)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCC(CC)OO(23) <=> O(40) + CCO[O](34) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CC[O](97) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CC[O](97) + CCCCCO[O](70)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CCO[O](34) + CCCCC[O](93)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(62) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCCOO(59) + CCCC(C)[O](64) <=> CCCO[O](36) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> C[CH]COO(54) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> CC[CH]OO(51) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> [CH2]CCOO(55) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> CCO[O](34) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> C[CH]OO(65) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> [CH2]COO(62) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](106) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(143) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(144) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]OCC(145) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `C[CH]COCC(146) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `[CH2]CCOCC(147) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[OH](21) + CCC(38) <=> O(40) + C[CH]C(32)` origin: H_Abstraction rxn: `C[CH]O(122) + CCO[O](34) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + CCO[O](34) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]OO(65) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + C[CH]OO(65) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]COO(62) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + [CH2]COO(62) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]C(32) + CCCC(C)O(107) <=> CCC(38) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `CCC(38) + CCCC(C)[O](64) <=> [CH2]CC(5) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[CH2](3) + CC[CH]COO(151) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC(C)C=O(153)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(137) <=> CC[CH]C(C)OO(46)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(155) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(139) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(156) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(157) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCC[C](C)OO(67)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(47) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(49) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) <=> CCC(O)C(C)[O](158)` origin: intra_OH_migration rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> C[CH]C(CC)OO(30)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> C[CH]C(CC)OO(30)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(30) <=> [OH](21) + CCC(C)C=O(153)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(165) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(166) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(167) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(30) <=> CC[C](CC)OO(52)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(31) <=> C[CH]C(CC)OO(30)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(31) <=> C[CH]C(CC)OO(30)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(30) <=> CCC([O])C(C)O(168)` origin: intra_OH_migration rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCC=C(C)OO(155)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> CCC(O[O])C(C)OO(169)` origin: R_Recombination rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> [O]O(13) + CC=C(CC)OO(165)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> [O]O(13) + C=CC(CC)OO(166)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(30) <=> CCC(OO)C(C)O[O](170)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CC[C](CC)OO(52) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(31) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CC[C](CC)OO(52) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(31) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(140) + pentane(2)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCC[C](C)OO(67) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCC[C](C)OO(67) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCCCCO[O](70) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](70) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](70) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](70) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCCCCOO(90)` origin: Disproportionation rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> C=CC[CH]C(81) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC=C(84) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=[C]CCC(85) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH]=CCCC(86) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(30) <=> C=CC[CH]C(81) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(30) <=> [CH2]C=CCC(83) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCC=C(84) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C=[C]CCC(85) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH]=CCCC(86) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]COO(54) + CCCC(C)OO(58) <=> CCCOO(59) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CC[CH]OO(51) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCOO(55) + CCCC(C)OO(58) <=> CCCOO(59) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[CH]COO(54) + CCC(CC)OO(23) <=> CCCOO(59) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(30) <=> CC[CH]OO(51) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCOO(55) + CCC(CC)OO(23) <=> CCCOO(59) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC[CH]COO(75) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCC[CH]OO(95) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCCOO(78) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC[CH]COO(75) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCC[CH]OO(95) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCCOO(78) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC=O(61) + CC[CH]C(C)OO(46) <=> C=C[O](120) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + CC[CH]C(C)OO(46) <=> C[C]=O(121) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]C(CC)OO(30) <=> C=C[O](120) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]C(CC)OO(30) <=> C[C]=O(121) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC(38) + CC[CH]C(C)OO(46) <=> C[CH]C(32) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC(38) + C[CH]C(CC)OO(30) <=> C[CH]C(32) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH]C(174) + CCC=O(127) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `O-2(175) + CC=CCC(16) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(176) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(178) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(179) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(180) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(181) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(182) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(183) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(184) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(185) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(190) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(191) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(192) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(193) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(194) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(195) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(83) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(196) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(197) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(198) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(87) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + CC[C]1OC1C(179) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(181) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(183) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(184) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(185) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(193) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(194) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(83) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(196) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(197) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140)` origin: Disproportionation rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(179) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(181) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(183) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(184) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(185) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(193) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(194) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(83) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(196) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(197) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(193) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `CCC(38) + [CH2]C1OC1CC(184) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC1OC1C(185) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC=CC(194) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `CCC(38) + CC=[C]CC(196) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(38) + C[C]=CCC(197) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(193) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCOO(59) + CC[C]1OC1C(179) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + CCC1O[C]1C(181) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C1OC1C(183) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C1OC1CC(184) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC1OC1C(185) <=> CCCO[O](36) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCO[O](36) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC=CC(194) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C=CCC(83) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC=[C]CC(196) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + C[C]=CCC(197) <=> CCCO[O](36) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(183) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](70) <=> C[CH]C=CC(193) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C=CC[CH]C(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(184)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(185)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(196)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(197)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(102)` origin: R_Addition_MultipleBond rxn: `C[CH]COO(54) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(54) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(51) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(51) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(55) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(55) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(95) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(95) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](97)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(65) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(107)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> CC[C]1OC1C(179) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> CCC1O[C]1C(181) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> C[CH]C1OC1C(183) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> [CH2]C1OC1CC(184) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](64) <=> [CH2]CC1OC1C(185) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> C[CH]C=CC(193) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]CC=CC(194) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]C=CCC(83) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `C[CH]O(122) + CC[C]1OC1C(179) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(122) + CCC1O[C]1C(181) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C1OC1C(183) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C1OC1CC(184) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC1OC1C(185) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + CC[C]1OC1C(179) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + CCC1O[C]1C(181) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C1OC1C(183) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C1OC1CC(184) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC1OC1C(185) <=> CC=O(61) + CCC1OC1C(154)` origin: Disproportionation rxn: `C=C[O](120) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](120) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C=CC(193) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC=CC(194) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C=CCC(83) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC=[C]CC(196) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[C]=CCC(197) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C=CC(193) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC=CC(194) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C=CCC(83) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + CC=[C]CC(196) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[C]=CCC(197) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(32) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(32) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(179) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(181) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(193) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(83) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(179) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(181) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(193) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(193) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(30) <=> CC[C]1OC1C(179) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(30) <=> CCC1O[C]1C(181) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(30) <=> C[CH]C=CC(193) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(30) <=> [CH2]C=CCC(83) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(188) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(188) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](70)` origin: Peroxyl_Disproportionation rxn: `OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1042 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(37) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(113) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(113) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(113) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + C[CH]CC(C)OO(37) <=> C=CCC(C)O(152) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(113) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(113) <=> CCC(158) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(107) + C=CC(18)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(113) <=> CCCOO(162) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](25) + [CH2]CCC(C)O(113) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](22) <=> CCC=O(179) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](20) <=> CCC=O(179) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(204) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(37) <=> CCC=O(179) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(158)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](154) <=> CCC=O(179) + CCCOO(162)` origin: Disproportionation rxn: `[C-]#[O+](114) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(115) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(116) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(117) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(119)` origin: Korcek_step1 rxn: `[OH](25) + CC(=O)CC(C)[O](120) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(121) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](122) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(52) + C=C(C)[O](123) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(124) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(125) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(126) + [CH2]C(C)OO(55) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(127) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(128) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(129) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(130) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(132) + C=C(C)O(131)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](122) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(125) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(127) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(128) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(130) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](122) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(125) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(127) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(128) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(130)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](122) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(127) + CCC(CC)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](122) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(127) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](120) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](122) + CCCC(C)[O](44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(36) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(36) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](120) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](122) + CCC([O])CC(41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(58) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(58) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](122)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(125)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(127)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(128)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(130)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(104)` origin: R_Addition_MultipleBond rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `C=CC[CH]C(64) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(64) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(127) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](120) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](122) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(76) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(76) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCCC(C)O(47)` origin: Disproportionation rxn: `CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(89) + CCCC(C)O(47)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(30) spc: CCO[O](34) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(154) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(113) spc: C=CCC(C)O(152) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(204) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](34) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(61)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CCCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](70) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(58) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(30) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(30) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(30) <=> CCCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCCCO[O](70) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(23) <=> CCC(38) + C[CH]C(CC)OO(30)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](36) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 2685.92 MB Current: Memory used: 2690.51 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:06 Current: Execution time (DD:HH:MM:SS): 00:00:03:04 Reference: Memory used: 3574.47 MB Current: Memory used: 3577.64 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:44 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2893.16 MB Current: Memory used: 2866.70 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:09 Reference: Memory used: 2762.70 MB Current: Memory used: 2765.96 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Passed Edge Comparison ✅ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:09 Current: Execution time (DD:HH:MM:SS): 00:00:02:22 Reference: Memory used: 2887.31 MB Current: Memory used: 2884.98 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(115) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(45) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(48)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> oxygen(1) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `C[CH]CCCOO(48) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCCCOO(38)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `C[CH]CCCOO(48) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCCOO(48) <=> [O]O(13) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(115)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(115) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(115) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(115) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> C[CH]CCCOO(48) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(38) <=> O(40) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(115)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](39) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](37) <=> C=CC(18) + CCC(CC)OO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(48) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)OO(42) <=> CCC(170) + CCC(CC)O[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + CCCCCO[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(115)` origin: H_Abstraction rxn: `[OH](22) + CCC(170) <=> O(40) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170)` origin: Disproportionation rxn: `CCCO[O](167) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(115) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18)` origin: Disproportionation rxn: `CCCOO(174) + C[CH]CCCOO(48) <=> CCCO[O](167) + CCCCCOO(38)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(174) + CC(C[CH]COO)OO(115) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](167) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(174) <=> CCCO[O](167) + CCC(170)` origin: H_Abstraction rxn: `[O]O(13) + CCCO[O](167) <=> oxygen(1) + [OH](22) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](39)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCO[O](167) <=> oxygen(1) + CCC[O](188) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCC[O](188) <=> CCCOO(174)` origin: R_Recombination rxn: `CCCOO(174) + CCC(CC)OO(42) <=> O(40) + CCC[O](188) + CCC(CC)O[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCC(C)OO(24) <=> O(40) + CCC[O](188) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CCCCCOO(38) <=> CCCOO(174) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `CCCOO(174) + CCCCCOO(38) <=> O(40) + CCC[O](188) + CCCCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](188) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(174) <=> [O]O(13) + O(40) + CCC[O](188)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](188) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CCC(170) <=> [CH2]CC(5) + CCCOO(174)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(104) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `CCCOO(174) + CCCOO(174) <=> O(40) + CCC[O](188) + CCCO[O](167)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1610 reactions. Test model has 1593 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](78) spc: CCOOO[O](81) spc: CCOOOO(86) spc: CCO(89) spc: CCCOOOOCC(90) spc: CCOOOOCC(91) spc: CCOO[O](93) spc: [CH2]CC=C(118) spc: C=CC[CH]C(119) spc: C=[C]CCC(122) spc: [CH]=CCCC(123) spc: [CH]CCCC(124) spc: COO(138) spc: CCCC[CH]O(147) spc: CCC[CH]CO(148) spc: CC[CH]CCO(149) spc: C[CH]CCCO(150) spc: [CH2]CCCCO(151) spc: [CH2]C(C)CCO(181) spc: CC=CCCO(183) spc: C=CCCCO(184) spc: CCCC=CO(187) spc: [CH2]CC=O(188) spc: CC[CH]CC=O(189) spc: [CH2]CCC=O(190) spc: C[CH]CCC=O(191) spc: CCCC=C[O](192) spc: [CH2]CCCC=O(193) spc: CCCC[C]=O(194) spc: CC(CCCO)O[O](195) spc: CC(CCCO)OO(196) spc: CCCCC(O)O[O](197) spc: CCCC[CH]OOO(198) spc: CCCCC([O])OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(98) spc: CC1CCCO1(99) spc: CC=CCCOO(100) spc: C=CCCCOO(101) spc: CC(O)CCC[O](103) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(111) spc: CC(=O)CCCOO(112) spc: CC([CH]CCOO)OO(113) spc: [CH2]C(CCCOO)OO(114) spc: CC(C[CH]COO)OO(115) spc: CC(CCC=O)OO(116) spc: CC(CCCO[O])OO(117) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(122) spc: OOC[CH]CCOO(129) spc: [CH2]C(COO)C(C)OO(130) spc: CC(CC1CO1)OO(131) spc: CC1CC(COO)O1(132) spc: CC(C=CCOO)OO(133) spc: CC(CC=COO)OO(134) spc: CC(CC(O)C[O])OO(136) spc: CC([O])CC(O)COO(137) spc: OOCCCCOO(138) spc: CC(CCC[O])OO(139) spc: OO[CH]CCCOO(140) spc: C[C](CCCOO)OO(141) spc: CC(CC[CH]OO)OO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(154) spc: C=CCC(C)O(157) spc: [CH2]C(C)O(158) spc: CC(O)CCCO[O](166) spc: C=[C]C(183) spc: C[C]C(184) spc: [CH]CC(185) spc: CC(C)O[O](191) spc: CC(C)O(193) spc: CC1COC1C(196) spc: C=COC(C)C(197) spc: C=CCOCC(199) spc: CCCOOO(201) spc: CC[CH]O(206) spc: [CH2]CCO(208) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 657 reactions that the tested model does not have. ❌ rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(45) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `[H](8) + C=C(26) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(32) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(32) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(26)` origin: Disproportionation rxn: `oxygen(1) + CC(32) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(32)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(32) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(33)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(32) + C[CH]C=CC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC=CC(52) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]C=CCC(54) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + CC=[C]CC(55)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + C[C]=CCC(56)` origin: H_Abstraction rxn: `CCCO[O](30) <=> [OH](22) + CCC=O(75)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](78) <=> CCO[O](29)` origin: 1,2_Insertion_carbene rxn: `CCO[O](29) <=> [O]O(13) + C=C(26)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](29) <=> C[CH]OO(70)` origin: intra_H_migration rxn: `CCO[O](29) <=> [CH2]COO(79)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](29) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + [OH](22) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](29) <=> CCOOOO(86)` origin: R_Recombination rxn: `CC(32) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CCC[C](C)OO(72)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CC[CH]C(C)OO(43)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CC(32) + [CH2]C(CCC)OO(44) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCC(C)OO(46) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC[O](84) + CCC([O])CC(61)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CCO(89) + CCC(=O)CC(38)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC=O(85) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CC=CCC(16) <=> CCOO(34) + C[CH]C=CC(51)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CC=CC(52) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]C=CCC(54) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + CC=[C]CC(55) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + C[C]=CCC(56) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + CCC[C](C)OO(72) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CC[CH]C(C)OO(43) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]C(CCC)OO(44) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCC(C)OO(46) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC[O](84) + CCC[O](82)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CCO(89) + CCC=O(75)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC=O(85) + CCCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCO[O](30) <=> CCCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC[O](84) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC=O(85) + CCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCO[O](29) <=> CCOOOOCC(91)` origin: R_Recombination rxn: `CCOO[O](93) + CCC(CC)OO[O](66) <=> oxygen(1) + CCO[O](29) + CCC(CC)O[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](29) + CCCO[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](29) + CCO[O](29)` origin: Peroxyl_Disproportionation rxn: `C[CH]CC(C)OO(45) <=> CCC[C](C)OO(72)` origin: intra_H_migration rxn: `CCOO(34) + CC[C](CC)OO(101) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]C(CC)OO(39) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CC(CC)OO(40) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(118) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(119) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(120) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(54) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(121) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(122) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(123) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(26) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(58) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(124) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(119) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(54) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(121) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(122) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(123)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(119) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(54) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(121) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(122) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(123) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(44)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(107)` origin: R_Addition_MultipleBond rxn: `CC(32) + CCC(CC)O[O](31) <=> C[CH2](6) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + CC[C](CC)OO(101)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + C[CH]C(CC)OO(39)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC(CC)OO(40) <=> C[CH2](6) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(122) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(44) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(44) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(46) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(46) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(35) + C=CC[CH]C(119) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCC=C(121) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + C=[C]CCC(122) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + [CH]=CCCC(123) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CC[O](84) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CC=O(85) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CCO(89) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCOO(34) + C=CC[CH]C(119) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](29) + C=CCCC(17) <=> CCOO(34) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCC=C(121) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + C=[C]CCC(122) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + [CH]=CCCC(123) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(54) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(54) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(122) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(123) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](29) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(138) <=> CCOO(34)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](84) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + CCO[O](29) <=> CCOO(34)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(132) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(70) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(79) <=> CCOO(34)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(70) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(79) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(34) <=> OO(21) + C[CH]OO(70)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(34) <=> OO(21) + [CH2]COO(79)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](31) <=> [CH2]C=CCC(54) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(70) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CC[O](84) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(70) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `[CH2]COO(79) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)OO(36) <=> O(62) + CC[O](84) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCC(CC)OO(36) <=> O(62) + CCO[O](29) + CCC([O])CC(61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCCC(12) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(137) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(115) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(116) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(137) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(115) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(116) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]OO(70) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CC[O](84) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](84) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](29) + CC([O])CC(C)OO(129)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCOO(34) <=> O(62) + CC[O](84) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(119) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(119) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(45) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(119) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `OO(21) + CCOO(34) <=> [O]O(13) + O(62) + CC[O](84)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(106) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `C=O(146) + [CH2]CCC(9) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CC[CH]CCO(149) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CCCCC[O](127) <=> [CH2]CCCCO(151)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> CCCCCOOO(159)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(52) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(45) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(44) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(46) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> C[CH]C(CC)OO(39) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> [CH2]CC(CC)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(119) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(121) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> C=CC[CH]C(119) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]C=CCC(54) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]CCC=C(121) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(119)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(121)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(122)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(123)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(156)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(148)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(108) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(107) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(109) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(137) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(115) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(116) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](127) <=> CCCC(C)=O(42) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](127) <=> CCCCC=O(106) + CCCC(C)O(143)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)[O](64) <=> O(62) + CCCC(C)=O(42)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + C=CC[CH]C(119)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCC=C(121) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + C=[C]CCC(122) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + [CH]=CCCC(123) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](127) <=> CCC(33) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> CC=CC(C)OO(97) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> C=CCC(C)OO(98) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(76) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(76) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `[CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(137)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(115)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]C(CC(C)OO)OO(116) <=> [CH2]CCOO(77) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> C[CH]COO(76) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> CC[CH]OO(100) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> [CH2]CCOO(77) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[CH2]C(C)CCO(181) <=> C[CH]CCCO(150)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(119) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `C=C(26) + C[CH]CO(182) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(183) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(184) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(185) + C=CC(18) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(149) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCCCO(151) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `C[CH]CCCO(150) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(106)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(186) <=> CCCCC=O(106)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(187) <=> CCCCC=O(106)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(188) <=> CCCCC=O(106)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(189) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(190) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(191) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](192) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(193) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(194) <=> CCCCC=O(106)` origin: R_Recombination rxn: `CCCCC=O(106) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + CC=CCCO(183)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + C=CCCCO(184)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `[O]O(13) + CC[CH]CC=O(189) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(191) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](192) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(193) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(194) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + CC=CCCO(183)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + C=CCCCO(184)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(150) <=> CC(CCCO)OO(196)` origin: R_Recombination rxn: `oxygen(1) + CCCC[CH]O(147) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC(O)O[O](197) <=> [O]O(13) + CCCCC=O(106)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(189) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(191) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](192) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(193) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(194) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(106) <=> CCCC[CH]OOO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(106) <=> CCCCC([O])OO(199)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC=O(189) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CC[CH]CC=O(189)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + C[CH]CCC=O(191)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CCCC=C[O](192)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCCC=O(193) <=> [CH2]CC(5) + CCCCC=O(106)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CCCC[C]=O(194)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> C[CH]CCC=O(191) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)O[O](31) <=> CC=CCCO(183) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)O[O](31) <=> C=CCCCO(184) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCC(CC)OO(36) <=> CCCCC=O(106) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCC(CC)OO(36) <=> CCCCC=O(106) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCC(CC)O[O](31) <=> CCCC=C[O](192) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCC(CC)OO(36) <=> CCCCC=O(106) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCC(CC)OO(36) <=> CCCCC=O(106) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> CC=CCCO(183) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> C=CCCCO(184) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCC(C)O[O](20) <=> CCCC=C[O](192) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]C=CC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(45) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(44) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(46) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]C(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]C(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CC(C)OO(45) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CCC)OO(44) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CCC)OO(44) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCC(C)OO(46) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCC(C)OO(46) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(35) + CC[CH]CC=O(189) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(35) + C[CH]CCC=O(191) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCCC=O(106) <=> CCCOO(35) + CCCC=C[O](192)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCCC=O(193) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(35) + CCCC[C]=O(194) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(45) <=> CCCC=C[O](192) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(45) <=> CCCC[C]=O(194) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CC[CH]CC=O(189) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> C[CH]CCC=O(191) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(106) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(39) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(40) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCC(CC)O[O](31) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]C(CC)OO(39) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]C(CC)OO(39) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CC(CC)OO(40) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CC(CC)OO(40) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCCO[O](104) <=> CCCC=C[O](192) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(183) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(184) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](192) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(150) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(122) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(122) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(108) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(107) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(109) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(134) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(110) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCCC[CH]OO(134) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC[CH]OO(134) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(137) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(115) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(116) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[C](CC(C)OO)OO(137) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + C[C](CC(C)OO)OO(137) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC([CH]C(C)OO)OO(115) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + CC([CH]C(C)OO)OO(115) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CC(C)OO)OO(116) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CC(C)OO)OO(116) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCOO(35) + C[CH]CCCO(150) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(76) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(76) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(76) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(150) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(147) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CC[CH]CC=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> C[CH]CCC=O(191) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC=C[O](192) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> [CH2]CCCC=O(193) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC[C]=O(194) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + C[CH]CCCO(150) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + C[CH]CCCO(150) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(147) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(147) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(189) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(191) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](192) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(193) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(194) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CC[CH]CC=O(189) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + C[CH]CCC=O(191) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CCCC=C[O](192) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCCC=O(193) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CCCC[C]=O(194) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(147) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(150) <=> CCCC=C[O](192) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(150) <=> CCCC[C]=O(194) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC=O(106) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC=O(106) + CCC(CC)OO(36)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(106) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(35) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(106)` origin: Peroxyl_Termination The tested model has 640 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(115)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(115) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(115) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(115) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CC(CC(C)OO)OO(109) <=> CC(CC(CDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(115) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(45) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(48)` origin: intra_H_migration
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:24 Current: Execution time (DD:HH:MM:SS): 00:00:01:27 Reference: Memory used: 2884.26 MB Current: Memory used: 2887.00 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:26 Current: Execution time (DD:HH:MM:SS): 00:00:02:31 Reference: Memory used: 2752.13 MB Current: Memory used: 2745.29 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:53 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2857.35 MB Current: Memory used: 2869.36 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:36 Reference: Memory used: 2938.23 MB Current: Memory used: 2938.27 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:25 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3446.76 MB Current: Memory used: 3429.75 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:59 Current: Execution time (DD:HH:MM:SS): 00:00:06:15 Reference: Memory used: 3356.58 MB Current: Memory used: 3393.09 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](34) spc: CC[CH]C(C)OO(52) spc: CCOO(71) spc: C[CH]OCCC(126) spc: CCC1OC1C(153) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(129) spc: C=CCC(C)O(152) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(192) The original model has 88 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(99)` origin: Peroxyl_Termination rxn: `CC=O(99) + [CH2]CC(5) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCCCO[O](70) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(38) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(38) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CCCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCCCO[O](70) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> C[CH]CC(C)OO(54)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [OH](22) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](41) <=> [CH2]CCC(C)O(129)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](21) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](20) <=> C=CC(19) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(19) + CCCCCOO(78)` origin: Disproportionation rxn: `[OH](26) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(19) + CCC(156)` origin: Disproportionation rxn: `CCCO[O](154) <=> [O]O(13) + C=CC(19)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](154) <=> C=CC(19) + CCCOO(159)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](26) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCC(C)O[O](21) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](41)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](178) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(129) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(129) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCC(C)O[O](21) <=> C=CCC(C)O(152) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCC(CC)O[O](20) <=> C=CCC(C)O(152) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(129) <=> CCC(156) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(123) + C=CC(19)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(129) <=> CCCOO(159) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> CCCOO(159)` origin: R_Recombination rxn: `CCCOO(159) + CCCC(C)OO(25) <=> O(42) + CCC[O](178) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCC(CC)OO(24) <=> O(42) + CCC[O](178) + CCC(CC)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](178)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](26) + [CH2]CCC(C)O(129) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](178) + CCCO[O](154)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(19)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(179)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](21) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](20) <=> CCC=O(179) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](154) <=> CCC=O(179) + CCCOO(159)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](69) spc: COO(95) spc: [CH2]COCCC(138) spc: C[CH]COCC(140) spc: [CH2]CCOCC(141) spc: CCCOCC(149) spc: C[CH]C(C)OO(151) spc: CCC(C)C=O(152) spc: CCC1OC1C(153) spc: CC=C(CC)OO(154) spc: C=CC(CC)OO(155) spc: CC=COO(156) spc: CCC([O])C(C)O(157) spc: CC[CH]COO(164) spc: CCC=C(C)OO(165) spc: CCC=COO(166) spc: C=CC(C)OO(167) spc: CCC(O)C(C)[O](168) spc: CCC(OO)C(C)O[O](169) spc: CCC(O[O])C(C)OO(170) spc: [CH]C(177) spc: O-2(178) spc: CCC1CO1(179) spc: CC1OC1C(180) spc: CC1[CH]O1(181) spc: CC[C]1OC1C(182) spc: CCC1[CH]O1(183) spc: CCC1O[C]1C(184) spc: [CH2]C1OC1C(185) spc: C[CH]C1OC1C(186) spc: [CH2]C1OC1CC(187) spc: [CH2]CC1OC1C(188) spc: CC=CC(189) spc: C=CC(C)C(190) spc: [CH2]C=CC(191) spc: C[CH]C=CC(193) spc: [CH]=CCC(195) spc: CC=[C]CC(196) spc: C[C]=CCC(197) spc: CC[C]CC(198) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(103) spc: C=C(C)OC(C)OO(104) spc: CC(O)=CC(C)OO(105) spc: C=C(O)CC(C)OO(106) spc: CC1CC(C)(O)OO1(107) spc: CC(=O)CC(C)[O](108) spc: C[CH]CC(C)=O(109) spc: CC(=O)CC(C)O[O](110) spc: C=C(C)[O](111) spc: CC(=O)C[CH]OO(112) spc: C[C](CC(C)=O)OO(113) spc: CC([O])=CC(C)OO(115) spc: [CH2]C(CC(C)=O)OO(116) spc: CC(C[C]=O)OO(117) spc: C=C([O])CC(C)OO(118) spc: C=C(C)O(119) spc: C=COO(120) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(149) spc: [CH2]CO(151) spc: C=CCC(C)O(152) spc: [CH2]C(C)O(153) spc: CC(O)CCCO[O](155) spc: CC(O)CCCOO(163) spc: C=[C]C(173) spc: C[C]C(175) spc: [CH]CC(176) spc: CC(C)O[O](181) spc: CC(C)O(182) spc: CC1COC1C(185) spc: C=COC(C)C(186) spc: C=CCOCC(188) spc: C=O(192) spc: CC[CH]O(193) spc: C[CH]CO(194) spc: [CH2]CCO(195) spc: C=CCCO(196) spc: C=CC=CC(197) spc: C=CCC=C(198) spc: C=CCC(C)[O](199) spc: C=CC[CH]O(200) spc: C=CC[C](C)O(201) spc: C=C[CH]C(C)O(202) spc: [CH2]C(O)CC=C(203) spc: C=[C]CC(C)O(204) spc: [CH]=CCC(C)O(205) spc: C[C]CC(C)O(206) spc: [CH]CCC(C)O(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: CCC1OOC1C(227) spc: C=COOCCC(228) spc: C=COC(O)CC(229) spc: CC=COOCC(230) spc: CC=COC(C)O(231) spc: CC1COO1(232) spc: C=COOC(233) spc: C=COCO(234) spc: CCCOOCC(235) spc: CC1CCO1(236) spc: CC1COC1(237) spc: C=CCOC(238) spc: [CH2]OCC(240) spc: CCC1COO1(241) spc: CC=COOC(242) spc: CC=COCO(243) spc: C1COO1(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 493 reactions that the tested model does not have. ❌ rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [OH](22) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](18)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + CO[O](67) <=> CCO[O](34)` origin: 1,2_Insertion_carbene rxn: `CCO[O](34) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](34) <=> C[CH]OO(62)` origin: intra_H_migration rxn: `CCO[O](34) <=> [CH2]COO(68)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](34) <=> CCOOO[O](69)` origin: R_Recombination rxn: `CCOO(71) + CC[C](CC)OO(46) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CC(CC)OO(32) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CCC[C](C)OO(64) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]C(CCC)OO(53) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCC(C)OO(55) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + [OH](22) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(95) <=> CCOO(71)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](96) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + CCO[O](34) <=> CCOO(71)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(91) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(62) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(68) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(62) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(68) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)OO(21) <=> O(40) + CC[O](96) + CCC(CC)O[O](18)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCC(CC)OO(21) <=> O(40) + CCO[O](34) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CC[O](96) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCCCOO(89) <=> O(40) + CC[O](96) + CCCCCO[O](70)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCCCOO(89) <=> O(40) + CCO[O](34) + CCCCC[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(62) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(68) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCCOO(58) + CCCC(C)[O](61) <=> CCCO[O](35) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> C[CH]COO(48) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> CC[CH]OO(45) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> [CH2]CCOO(49) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> CCO[O](34) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> C[CH]OO(62) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> [CH2]COO(68) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](106) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(126)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(126)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(137) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(138) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `CC[CH]OCC(139) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `C[CH]COCC(140) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `[CH2]CCOCC(141) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `[OH](22) + CCC(38) <=> O(40) + C[CH]C(28)` origin: H_Abstraction rxn: `C[CH]O(122) + CCO[O](34) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `CC[O](96) + CCO[O](34) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]OO(62) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `CC[O](96) + C[CH]OO(62) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]COO(68) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `CC[O](96) + [CH2]COO(68) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `C[CH]C(28) + CCCC(C)O(107) <=> CCC(38) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `CCC(38) + CCCC(C)[O](61) <=> [CH2]CC(5) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC(C)C=O(152)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(154) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(155) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(156) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(31) <=> CC[C](CC)OO(46)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(31) <=> CCC([O])C(C)O(157)` origin: intra_OH_migration rxn: `[CH2](3) + CC[CH]COO(164) <=> CC[CH]C(C)OO(52)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> CC[CH]C(C)OO(52)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC(C)C=O(152)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(143) <=> CC[CH]C(C)OO(52)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(165) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(145) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(166) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(167) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(52) <=> CCC[C](C)OO(64)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(53) <=> CC[CH]C(C)OO(52)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(55) <=> CC[CH]C(C)OO(52)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) <=> CCC(O)C(C)[O](168)` origin: intra_OH_migration rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + CC=C(CC)OO(154)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + C=CC(CC)OO(155)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> CCC(OO)C(C)O[O](169)` origin: R_Recombination rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCC=C(C)OO(165)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> [O]O(13) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> CCC(O[O])C(C)OO(170)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CC[C](CC)OO(46) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CC[C](CC)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCC[C](C)OO(64) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCC[C](C)OO(64) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(54) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(54) <=> C=CCC(C)OO(146) + pentane(2)` origin: Disproportionation rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> C=CC[CH]C(75) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCC=C(78) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=[C]CCC(79) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH]=CCCC(80) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(52) <=> C=CC[CH]C(75) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(52) <=> [CH2]C=CCC(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC=C(78) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C=[C]CCC(79) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH]=CCCC(80) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CCCCCO[O](70) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CC[CH]CCOO(85) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC[CH]COO(84) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(89)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> C[CH]CCCOO(86) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCC[CH]OO(93) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCCOO(87) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(89)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CC[CH]CCOO(85) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC[CH]COO(84) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCCCOO(89)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> C[CH]CCCOO(86) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCC[CH]OO(93) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCCOO(87) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCCCOO(89)` origin: H_Abstraction rxn: `C[CH]COO(48) + CCC(CC)OO(21) <=> CCCOO(58) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CC[CH]OO(45) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCC(CC)OO(21) <=> CCCOO(58) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]COO(48) + CCCC(C)OO(59) <=> CCCOO(58) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CC[CH]OO(45) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCCC(C)OO(59) <=> CCCOO(58) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=O(99) + C[CH]C(CC)OO(31) <=> C=C[O](120) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(99) + C[CH]C(CC)OO(31) <=> C[C]=O(121) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(99) + CC[CH]C(C)OO(52) <=> C=C[O](120) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(99) + CC[CH]C(C)OO(52) <=> C[C]=O(121) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC(38) + C[CH]C(CC)OO(31) <=> C[CH]C(28) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC(38) + CC[CH]C(C)OO(52) <=> C[CH]C(28) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH]C(177) + CCC=O(128) <=> CCC1OC1C(153)` origin: 1+2_Cycloaddition rxn: `O-2(178) + CC=CCC(16) <=> CCC1OC1C(153)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(179) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(180) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(180) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(181) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(182) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(183) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(184) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(185) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(186) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(187) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(188) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(190) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(191) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(192) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(193) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(194) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(195) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(77) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(196) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(197) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(198) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(81) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + CC[C]1OC1C(182) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(184) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(186) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(187) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(188) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(193) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(194) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(77) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(196) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(197) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]CC(7) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]CC(7) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> OO(20) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> OO(20) + C=CCC(C)OO(146)` origin: Disproportionation rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(182) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(184) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(186) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(187) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(188) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(193) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(194) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(77) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(196) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(197) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CCC(11) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CCC(11) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + CC[C]1OC1C(182)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + CCC1O[C]1C(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + C[CH]C1OC1C(186)` origin: H_Abstraction rxn: `CCC(38) + [CH2]C1OC1CC(187) <=> [CH2]CC(5) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC1OC1C(188) <=> [CH2]CC(5) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC=CC(194) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(77)` origin: H_Abstraction rxn: `CCC(38) + CC=[C]CC(196) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(38) + C[C]=CCC(197) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCOO(58) + CC[C]1OC1C(182) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + CCC1O[C]1C(184) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C1OC1C(186) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C1OC1CC(187) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC1OC1C(188) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCO[O](35) + CC=CCC(16) <=> CCCOO(58) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC=CC(194) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C=CCC(77) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + CC=[C]CC(196) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + C[C]=CCC(197) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(53) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(53) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> C[CH]C1OC1C(186) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(153) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(153) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + CC[C]1OC1C(182)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + CCC1O[C]1C(184)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + C[CH]C1OC1C(186)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]C1OC1CC(187)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]CC1OC1C(188)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(77)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(196)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(197)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(102)` origin: R_Addition_MultipleBond rxn: `CC[C]1OC1C(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C=CC[CH]C(75) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(75) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(78) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](70) <=> C[CH]C=CC(193) + CCCCCOO(89)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[CH]CCOO(85) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(85) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(84) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(84) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(86) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(86) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(87) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(87) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]COO(48) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(48) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(45) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(45) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(49) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(49) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [O]O(13) + O(40) + CC[O](96)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(62) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(68) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> CC[C]1OC1C(182) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> CCC1O[C]1C(184) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> C[CH]C1OC1C(186) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(187) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(188) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](61) <=> C[CH]C=CC(193) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]CC=CC(194) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]C=CCC(77) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(107)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(122) + CC[C]1OC1C(182) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + CCC1O[C]1C(184) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C1OC1C(186) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C1OC1CC(187) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC1OC1C(188) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + CC[C]1OC1C(182) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + CCC1O[C]1C(184) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + C[CH]C1OC1C(186) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + [CH2]C1OC1CC(187) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + [CH2]CC1OC1C(188) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C=C[O](120) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](120) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C=CC(193) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC=CC(194) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C=CCC(77) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC=[C]CC(196) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[C]=CCC(197) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + C[CH]C=CC(193) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + [CH2]CC=CC(194) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + [CH2]C=CCC(77) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + CC=[C]CC(196) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + C[C]=CCC(197) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(153) + C[CH]CC(C)OO(54) <=> CC[C]1OC1C(182) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CC(C)OO(54) <=> CCC1O[C]1C(184) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(54) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(54) <=> [CH2]C=CCC(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(182) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(184) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(193) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]C(C)OO(52) <=> CC[C]1OC1C(182) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]C(C)OO(52) <=> CCC1O[C]1C(184) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(52) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(52) <=> [CH2]C=CCC(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(162) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(162) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](70)` origin: Peroxyl_Disproportionation rxn: `OOO(113) + CCCOO(58) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1042 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[OH](26) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(129) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(129) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCC(C)O[O](21) <=> C=CCC(C)O(152) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCC(CC)O[O](20) <=> C=CCC(C)O(152) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(129) <=> CCC(156) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(123) + C=CC(19)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(129) <=> CCCOO(159) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](26) + [CH2]CCC(C)O(129) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](21) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](20) <=> CCC=O(179) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](154) <=> CCC=O(179) + CCCOO(159)` origin: Disproportionation rxn: `[C-]#[O+](102) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107)` origin: Korcek_step1 rxn: `[OH](26) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(52) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(114) + [CH2]C(C)OO(55) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](21) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(25)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](20) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(25) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(25) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](21) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCCC(C)O[O](21) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(24) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(24) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC(CC)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC[C](CC)OO(58) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC[C](CC)OO(58) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(132)` origin: R_Addition_MultipleBond rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [OH](26) + O(42) + CC(=O)CC(C)O[O](110)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn:Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](34) spc: CC[CH]C(C)OO(52) spc: CCOO(71) spc: C[CH]OCCC(126) spc: CCC1OC1C(153) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(129) spc: C=CCC(C)O(152) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(192) The original model has 88 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(99)` origin: Peroxyl_Termination rxn: `CC=O(99) + [CH2]CC(5) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCCCO[O](70) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(38) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(38) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CCCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCCCO[O](70) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> C[CH]CC(C)OO(54)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 2685.96 MB Current: Memory used: 2697.37 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:03 Current: Execution time (DD:HH:MM:SS): 00:00:03:04 Reference: Memory used: 3585.62 MB Current: Memory used: 3594.04 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:44 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2861.87 MB Current: Memory used: 2882.18 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:09 Reference: Memory used: 2762.70 MB Current: Memory used: 2765.96 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Passed Edge Comparison ✅ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:09 Current: Execution time (DD:HH:MM:SS): 00:00:02:22 Reference: Memory used: 2887.31 MB Current: Memory used: 2884.98 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(115) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(45) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(48)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> oxygen(1) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `C[CH]CCCOO(48) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCCCOO(38)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `C[CH]CCCOO(48) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCCOO(48) <=> [O]O(13) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(115)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(115) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(115) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(115) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> C[CH]CCCOO(48) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(38) <=> O(40) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(115)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](39) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](37) <=> C=CC(18) + CCC(CC)OO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(48) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)OO(42) <=> CCC(170) + CCC(CC)O[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + CCCCCO[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(115)` origin: H_Abstraction rxn: `[OH](22) + CCC(170) <=> O(40) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170)` origin: Disproportionation rxn: `CCCO[O](167) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(115) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18)` origin: Disproportionation rxn: `CCCOO(174) + C[CH]CCCOO(48) <=> CCCO[O](167) + CCCCCOO(38)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(174) + CC(C[CH]COO)OO(115) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](167) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(174) <=> CCCO[O](167) + CCC(170)` origin: H_Abstraction rxn: `[O]O(13) + CCCO[O](167) <=> oxygen(1) + [OH](22) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](39)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCO[O](167) <=> oxygen(1) + CCC[O](188) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCC[O](188) <=> CCCOO(174)` origin: R_Recombination rxn: `CCCOO(174) + CCC(CC)OO(42) <=> O(40) + CCC[O](188) + CCC(CC)O[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCC(C)OO(24) <=> O(40) + CCC[O](188) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CCCCCOO(38) <=> CCCOO(174) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `CCCOO(174) + CCCCCOO(38) <=> O(40) + CCC[O](188) + CCCCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](188) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(174) <=> [O]O(13) + O(40) + CCC[O](188)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](188) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CCC(170) <=> [CH2]CC(5) + CCCOO(174)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(104) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `CCCOO(174) + CCCOO(174) <=> O(40) + CCC[O](188) + CCCO[O](167)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1610 reactions. Test model has 1593 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](78) spc: CCOOO[O](81) spc: CCOOOO(86) spc: CCO(89) spc: CCCOOOOCC(90) spc: CCOOOOCC(91) spc: CCOO[O](93) spc: [CH2]CC=C(118) spc: C=CC[CH]C(119) spc: C=[C]CCC(122) spc: [CH]=CCCC(123) spc: [CH]CCCC(124) spc: COO(138) spc: CCCC[CH]O(147) spc: CCC[CH]CO(148) spc: CC[CH]CCO(149) spc: C[CH]CCCO(150) spc: [CH2]CCCCO(151) spc: [CH2]C(C)CCO(181) spc: CC=CCCO(183) spc: C=CCCCO(184) spc: CCCC=CO(187) spc: [CH2]CC=O(188) spc: CC[CH]CC=O(189) spc: [CH2]CCC=O(190) spc: C[CH]CCC=O(191) spc: CCCC=C[O](192) spc: [CH2]CCCC=O(193) spc: CCCC[C]=O(194) spc: CC(CCCO)O[O](195) spc: CC(CCCO)OO(196) spc: CCCCC(O)O[O](197) spc: CCCC[CH]OOO(198) spc: CCCCC([O])OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(98) spc: CC1CCCO1(99) spc: CC=CCCOO(100) spc: C=CCCCOO(101) spc: CC(O)CCC[O](103) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(111) spc: CC(=O)CCCOO(112) spc: CC([CH]CCOO)OO(113) spc: [CH2]C(CCCOO)OO(114) spc: CC(C[CH]COO)OO(115) spc: CC(CCC=O)OO(116) spc: CC(CCCO[O])OO(117) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(122) spc: OOC[CH]CCOO(129) spc: [CH2]C(COO)C(C)OO(130) spc: CC(CC1CO1)OO(131) spc: CC1CC(COO)O1(132) spc: CC(C=CCOO)OO(133) spc: CC(CC=COO)OO(134) spc: CC(CC(O)C[O])OO(136) spc: CC([O])CC(O)COO(137) spc: OOCCCCOO(138) spc: CC(CCC[O])OO(139) spc: OO[CH]CCCOO(140) spc: C[C](CCCOO)OO(141) spc: CC(CC[CH]OO)OO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(154) spc: C=CCC(C)O(157) spc: [CH2]C(C)O(158) spc: CC(O)CCCO[O](166) spc: C=[C]C(183) spc: C[C]C(184) spc: [CH]CC(185) spc: CC(C)O[O](191) spc: CC(C)O(193) spc: CC1COC1C(196) spc: C=COC(C)C(197) spc: C=CCOCC(199) spc: CCCOOO(201) spc: CC[CH]O(206) spc: [CH2]CCO(208) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 657 reactions that the tested model does not have. ❌ rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(45) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `[H](8) + C=C(26) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(32) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(32) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(26)` origin: Disproportionation rxn: `oxygen(1) + CC(32) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(32)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(32) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(33)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(32) + C[CH]C=CC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC=CC(52) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]C=CCC(54) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + CC=[C]CC(55)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + C[C]=CCC(56)` origin: H_Abstraction rxn: `CCCO[O](30) <=> [OH](22) + CCC=O(75)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](78) <=> CCO[O](29)` origin: 1,2_Insertion_carbene rxn: `CCO[O](29) <=> [O]O(13) + C=C(26)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](29) <=> C[CH]OO(70)` origin: intra_H_migration rxn: `CCO[O](29) <=> [CH2]COO(79)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](29) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + [OH](22) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](29) <=> CCOOOO(86)` origin: R_Recombination rxn: `CC(32) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CCC[C](C)OO(72)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CC[CH]C(C)OO(43)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CC(32) + [CH2]C(CCC)OO(44) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCC(C)OO(46) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC[O](84) + CCC([O])CC(61)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CCO(89) + CCC(=O)CC(38)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC=O(85) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CC=CCC(16) <=> CCOO(34) + C[CH]C=CC(51)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CC=CC(52) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]C=CCC(54) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + CC=[C]CC(55) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + C[C]=CCC(56) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + CCC[C](C)OO(72) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CC[CH]C(C)OO(43) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]C(CCC)OO(44) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCC(C)OO(46) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC[O](84) + CCC[O](82)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CCO(89) + CCC=O(75)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC=O(85) + CCCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCO[O](30) <=> CCCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC[O](84) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC=O(85) + CCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCO[O](29) <=> CCOOOOCC(91)` origin: R_Recombination rxn: `CCOO[O](93) + CCC(CC)OO[O](66) <=> oxygen(1) + CCO[O](29) + CCC(CC)O[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](29) + CCCO[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](29) + CCO[O](29)` origin: Peroxyl_Disproportionation rxn: `C[CH]CC(C)OO(45) <=> CCC[C](C)OO(72)` origin: intra_H_migration rxn: `CCOO(34) + CC[C](CC)OO(101) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]C(CC)OO(39) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CC(CC)OO(40) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(118) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(119) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(120) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(54) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(121) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(122) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(123) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(26) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(58) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(124) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(119) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(54) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(121) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(122) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(123)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(119) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(54) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(121) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(122) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(123) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(44)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(107)` origin: R_Addition_MultipleBond rxn: `CC(32) + CCC(CC)O[O](31) <=> C[CH2](6) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + CC[C](CC)OO(101)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + C[CH]C(CC)OO(39)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC(CC)OO(40) <=> C[CH2](6) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(122) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(44) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(44) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(46) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(46) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(35) + C=CC[CH]C(119) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCC=C(121) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + C=[C]CCC(122) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + [CH]=CCCC(123) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CC[O](84) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CC=O(85) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CCO(89) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCOO(34) + C=CC[CH]C(119) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](29) + C=CCCC(17) <=> CCOO(34) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCC=C(121) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + C=[C]CCC(122) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + [CH]=CCCC(123) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(54) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(54) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(122) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(123) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](29) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(138) <=> CCOO(34)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](84) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + CCO[O](29) <=> CCOO(34)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(132) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(70) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(79) <=> CCOO(34)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(70) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(79) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(34) <=> OO(21) + C[CH]OO(70)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(34) <=> OO(21) + [CH2]COO(79)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](31) <=> [CH2]C=CCC(54) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(70) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CC[O](84) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(70) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `[CH2]COO(79) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)OO(36) <=> O(62) + CC[O](84) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCC(CC)OO(36) <=> O(62) + CCO[O](29) + CCC([O])CC(61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCCC(12) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(137) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(115) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(116) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(137) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(115) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(116) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]OO(70) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CC[O](84) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](84) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](29) + CC([O])CC(C)OO(129)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCOO(34) <=> O(62) + CC[O](84) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(119) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(119) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(45) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(119) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `OO(21) + CCOO(34) <=> [O]O(13) + O(62) + CC[O](84)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(106) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `C=O(146) + [CH2]CCC(9) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CC[CH]CCO(149) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CCCCC[O](127) <=> [CH2]CCCCO(151)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> CCCCCOOO(159)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(52) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(45) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(44) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(46) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> C[CH]C(CC)OO(39) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> [CH2]CC(CC)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(119) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(121) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> C=CC[CH]C(119) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]C=CCC(54) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]CCC=C(121) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(119)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(121)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(122)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(123)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(156)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(148)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(108) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(107) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(109) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(137) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(115) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(116) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](127) <=> CCCC(C)=O(42) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](127) <=> CCCCC=O(106) + CCCC(C)O(143)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)[O](64) <=> O(62) + CCCC(C)=O(42)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + C=CC[CH]C(119)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCC=C(121) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + C=[C]CCC(122) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + [CH]=CCCC(123) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](127) <=> CCC(33) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> CC=CC(C)OO(97) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> C=CCC(C)OO(98) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(76) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(76) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `[CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(137)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(115)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]C(CC(C)OO)OO(116) <=> [CH2]CCOO(77) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> C[CH]COO(76) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> CC[CH]OO(100) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](127) <=> [CH2]CCOO(77) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[CH2]C(C)CCO(181) <=> C[CH]CCCO(150)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(119) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `C=C(26) + C[CH]CO(182) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(183) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(184) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(185) + C=CC(18) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(149) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCCCO(151) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `C[CH]CCCO(150) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(106)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(186) <=> CCCCC=O(106)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(187) <=> CCCCC=O(106)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(188) <=> CCCCC=O(106)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(189) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(190) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(191) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](192) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(193) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(194) <=> CCCCC=O(106)` origin: R_Recombination rxn: `CCCCC=O(106) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + CC=CCCO(183)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + C=CCCCO(184)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `[O]O(13) + CC[CH]CC=O(189) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(191) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](192) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(193) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(194) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(147) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + CC=CCCO(183)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + C=CCCCO(184)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(150) <=> CC(CCCO)OO(196)` origin: R_Recombination rxn: `oxygen(1) + CCCC[CH]O(147) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC(O)O[O](197) <=> [O]O(13) + CCCCC=O(106)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(189) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(191) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](192) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(193) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(194) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(106) <=> CCCC[CH]OOO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(106) <=> CCCCC([O])OO(199)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC=O(189) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CC[CH]CC=O(189)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + C[CH]CCC=O(191)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CCCC=C[O](192)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCCC=O(193) <=> [CH2]CC(5) + CCCCC=O(106)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CCCC[C]=O(194)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> C[CH]CCC=O(191) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)O[O](31) <=> CC=CCCO(183) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)O[O](31) <=> C=CCCCO(184) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCC(CC)OO(36) <=> CCCCC=O(106) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCC(CC)OO(36) <=> CCCCC=O(106) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCC(CC)O[O](31) <=> CCCC=C[O](192) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCC(CC)OO(36) <=> CCCCC=O(106) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCC(CC)OO(36) <=> CCCCC=O(106) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> CC=CCCO(183) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> C=CCCCO(184) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCC(C)O[O](20) <=> CCCC=C[O](192) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]C=CC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(45) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(44) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(46) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]C(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]C(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CC(C)OO(45) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CCC)OO(44) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CCC)OO(44) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCC(C)OO(46) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCC(C)OO(46) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(35) + CC[CH]CC=O(189) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(35) + C[CH]CCC=O(191) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCCC=O(106) <=> CCCOO(35) + CCCC=C[O](192)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCCC=O(193) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(35) + CCCC[C]=O(194) <=> CCCO[O](30) + CCCCC=O(106)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(45) <=> CCCC=C[O](192) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(45) <=> CCCC[C]=O(194) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CC[CH]CC=O(189) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> C[CH]CCC=O(191) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(106) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(39) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(40) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCC(CC)O[O](31) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]C(CC)OO(39) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]C(CC)OO(39) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CC(CC)OO(40) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CC(CC)OO(40) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCCO[O](104) <=> CCCC=C[O](192) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(183) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(184) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](192) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(150) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(122) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(122) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(108) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(107) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(109) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(134) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(110) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCCC[CH]OO(134) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC[CH]OO(134) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(137) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(115) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(116) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[C](CC(C)OO)OO(137) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + C[C](CC(C)OO)OO(137) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC([CH]C(C)OO)OO(115) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + CC([CH]C(C)OO)OO(115) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CC(C)OO)OO(116) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CC(C)OO)OO(116) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCOO(35) + C[CH]CCCO(150) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(76) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(76) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(76) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(150) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(147) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CC[CH]CC=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> C[CH]CCC=O(191) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC=C[O](192) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> [CH2]CCCC=O(193) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC[C]=O(194) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + C[CH]CCCO(150) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + C[CH]CCCO(150) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(147) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(147) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(189) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(191) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](192) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(193) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(194) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CC[CH]CC=O(189) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + C[CH]CCC=O(191) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CCCC=C[O](192) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCCC=O(193) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](84) + CCCC[C]=O(194) <=> CC=O(85) + CCCCC=O(106)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(147) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(150) <=> CCCC=C[O](192) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(150) <=> CCCC[C]=O(194) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](192) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CCCC[CH]O(147) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC=O(106) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC=O(106) + CCC(CC)OO(36)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(106) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(35) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(106)` origin: Peroxyl_Termination The tested model has 640 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(115)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(115) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(115) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(115) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CC(CC(C)OO)OO(109) <=> CC(CC(CDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(115) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(45) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(106) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(45) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(48)` origin: intra_H_migration
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:24 Current: Execution time (DD:HH:MM:SS): 00:00:01:27 Reference: Memory used: 2884.26 MB Current: Memory used: 2887.00 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:26 Current: Execution time (DD:HH:MM:SS): 00:00:02:31 Reference: Memory used: 2752.13 MB Current: Memory used: 2745.29 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:53 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2857.35 MB Current: Memory used: 2869.36 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:36 Reference: Memory used: 2938.23 MB Current: Memory used: 2938.27 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:25 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3446.76 MB Current: Memory used: 3429.75 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:59 Current: Execution time (DD:HH:MM:SS): 00:00:06:15 Reference: Memory used: 3356.58 MB Current: Memory used: 3393.09 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](34) spc: CC[CH]C(C)OO(52) spc: CCOO(71) spc: C[CH]OCCC(126) spc: CCC1OC1C(153) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(129) spc: C=CCC(C)O(152) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(192) The original model has 88 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(99)` origin: Peroxyl_Termination rxn: `CC=O(99) + [CH2]CC(5) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCCCO[O](70) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(38) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(38) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CCCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCCCO[O](70) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> C[CH]CC(C)OO(54)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [OH](22) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](41) <=> [CH2]CCC(C)O(129)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](21) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](20) <=> C=CC(19) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(19) + CCCCCOO(78)` origin: Disproportionation rxn: `[OH](26) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(19) + CCC(156)` origin: Disproportionation rxn: `CCCO[O](154) <=> [O]O(13) + C=CC(19)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](154) <=> C=CC(19) + CCCOO(159)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](26) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCC(C)O[O](21) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](41)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](178) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(129) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(129) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCC(C)O[O](21) <=> C=CCC(C)O(152) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCC(CC)O[O](20) <=> C=CCC(C)O(152) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(129) <=> CCC(156) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(123) + C=CC(19)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(129) <=> CCCOO(159) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> CCCOO(159)` origin: R_Recombination rxn: `CCCOO(159) + CCCC(C)OO(25) <=> O(42) + CCC[O](178) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCC(CC)OO(24) <=> O(42) + CCC[O](178) + CCC(CC)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](178)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](26) + [CH2]CCC(C)O(129) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](178) + CCCO[O](154)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(19)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(179)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](21) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](20) <=> CCC=O(179) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](154) <=> CCC=O(179) + CCCOO(159)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](69) spc: COO(95) spc: [CH2]COCCC(138) spc: C[CH]COCC(140) spc: [CH2]CCOCC(141) spc: CCCOCC(149) spc: C[CH]C(C)OO(151) spc: CCC(C)C=O(152) spc: CCC1OC1C(153) spc: CC=C(CC)OO(154) spc: C=CC(CC)OO(155) spc: CC=COO(156) spc: CCC([O])C(C)O(157) spc: CC[CH]COO(164) spc: CCC=C(C)OO(165) spc: CCC=COO(166) spc: C=CC(C)OO(167) spc: CCC(O)C(C)[O](168) spc: CCC(OO)C(C)O[O](169) spc: CCC(O[O])C(C)OO(170) spc: [CH]C(177) spc: O-2(178) spc: CCC1CO1(179) spc: CC1OC1C(180) spc: CC1[CH]O1(181) spc: CC[C]1OC1C(182) spc: CCC1[CH]O1(183) spc: CCC1O[C]1C(184) spc: [CH2]C1OC1C(185) spc: C[CH]C1OC1C(186) spc: [CH2]C1OC1CC(187) spc: [CH2]CC1OC1C(188) spc: CC=CC(189) spc: C=CC(C)C(190) spc: [CH2]C=CC(191) spc: C[CH]C=CC(193) spc: [CH]=CCC(195) spc: CC=[C]CC(196) spc: C[C]=CCC(197) spc: CC[C]CC(198) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(103) spc: C=C(C)OC(C)OO(104) spc: CC(O)=CC(C)OO(105) spc: C=C(O)CC(C)OO(106) spc: CC1CC(C)(O)OO1(107) spc: CC(=O)CC(C)[O](108) spc: C[CH]CC(C)=O(109) spc: CC(=O)CC(C)O[O](110) spc: C=C(C)[O](111) spc: CC(=O)C[CH]OO(112) spc: C[C](CC(C)=O)OO(113) spc: CC([O])=CC(C)OO(115) spc: [CH2]C(CC(C)=O)OO(116) spc: CC(C[C]=O)OO(117) spc: C=C([O])CC(C)OO(118) spc: C=C(C)O(119) spc: C=COO(120) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(149) spc: [CH2]CO(151) spc: C=CCC(C)O(152) spc: [CH2]C(C)O(153) spc: CC(O)CCCO[O](155) spc: CC(O)CCCOO(163) spc: C=[C]C(173) spc: C[C]C(175) spc: [CH]CC(176) spc: CC(C)O[O](181) spc: CC(C)O(182) spc: CC1COC1C(185) spc: C=COC(C)C(186) spc: C=CCOCC(188) spc: C=O(192) spc: CC[CH]O(193) spc: C[CH]CO(194) spc: [CH2]CCO(195) spc: C=CCCO(196) spc: C=CC=CC(197) spc: C=CCC=C(198) spc: C=CCC(C)[O](199) spc: C=CC[CH]O(200) spc: C=CC[C](C)O(201) spc: C=C[CH]C(C)O(202) spc: [CH2]C(O)CC=C(203) spc: C=[C]CC(C)O(204) spc: [CH]=CCC(C)O(205) spc: C[C]CC(C)O(206) spc: [CH]CCC(C)O(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: CCC1OOC1C(227) spc: C=COOCCC(228) spc: C=COC(O)CC(229) spc: CC=COOCC(230) spc: CC=COC(C)O(231) spc: CC1COO1(232) spc: C=COOC(233) spc: C=COCO(234) spc: CCCOOCC(235) spc: CC1CCO1(236) spc: CC1COC1(237) spc: C=CCOC(238) spc: [CH2]OCC(240) spc: CCC1COO1(241) spc: CC=COOC(242) spc: CC=COCO(243) spc: C1COO1(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 493 reactions that the tested model does not have. ❌ rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [OH](22) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](18)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + CO[O](67) <=> CCO[O](34)` origin: 1,2_Insertion_carbene rxn: `CCO[O](34) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](34) <=> C[CH]OO(62)` origin: intra_H_migration rxn: `CCO[O](34) <=> [CH2]COO(68)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](34) <=> CCOOO[O](69)` origin: R_Recombination rxn: `CCOO(71) + CC[C](CC)OO(46) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CC(CC)OO(32) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CCC[C](C)OO(64) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]C(CCC)OO(53) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCC(C)OO(55) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + [OH](22) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(95) <=> CCOO(71)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](96) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + CCO[O](34) <=> CCOO(71)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(91) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(62) <=> CCOO(71)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(68) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(62) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(68) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)OO(21) <=> O(40) + CC[O](96) + CCC(CC)O[O](18)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCC(CC)OO(21) <=> O(40) + CCO[O](34) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CC[O](96) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCCCOO(89) <=> O(40) + CC[O](96) + CCCCCO[O](70)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(71) + CCCCCOO(89) <=> O(40) + CCO[O](34) + CCCCC[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(62) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(68) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCCOO(58) + CCCC(C)[O](61) <=> CCCO[O](35) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> C[CH]COO(48) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> CC[CH]OO(45) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](61) <=> [CH2]CCOO(49) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> CCO[O](34) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> C[CH]OO(62) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)[O](61) <=> [CH2]COO(68) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](106) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(126)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(126)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(137) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(138) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `CC[CH]OCC(139) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `C[CH]COCC(140) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `[CH2]CCOCC(141) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `[OH](22) + CCC(38) <=> O(40) + C[CH]C(28)` origin: H_Abstraction rxn: `C[CH]O(122) + CCO[O](34) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `CC[O](96) + CCO[O](34) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]OO(62) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `CC[O](96) + C[CH]OO(62) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]COO(68) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `CC[O](96) + [CH2]COO(68) <=> CC=O(99) + CCOO(71)` origin: Disproportionation rxn: `C[CH]C(28) + CCCC(C)O(107) <=> CCC(38) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `CCC(38) + CCCC(C)[O](61) <=> [CH2]CC(5) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC(C)C=O(152)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(154) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(155) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(156) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(31) <=> CC[C](CC)OO(46)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(31) <=> CCC([O])C(C)O(157)` origin: intra_OH_migration rxn: `[CH2](3) + CC[CH]COO(164) <=> CC[CH]C(C)OO(52)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> CC[CH]C(C)OO(52)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC(C)C=O(152)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(143) <=> CC[CH]C(C)OO(52)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(165) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(145) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(166) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(167) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(52) <=> CCC[C](C)OO(64)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(53) <=> CC[CH]C(C)OO(52)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(55) <=> CC[CH]C(C)OO(52)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) <=> CCC(O)C(C)[O](168)` origin: intra_OH_migration rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + CC=C(CC)OO(154)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + C=CC(CC)OO(155)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> CCC(OO)C(C)O[O](169)` origin: R_Recombination rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCC=C(C)OO(165)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> [O]O(13) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> CCC(O[O])C(C)OO(170)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CC[C](CC)OO(46) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CC[C](CC)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCC[C](C)OO(64) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCC[C](C)OO(64) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(54) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(54) <=> C=CCC(C)OO(146) + pentane(2)` origin: Disproportionation rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> C=CC[CH]C(75) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCC=C(78) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=[C]CCC(79) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH]=CCCC(80) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(52) <=> C=CC[CH]C(75) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(52) <=> [CH2]C=CCC(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC=C(78) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C=[C]CCC(79) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH]=CCCC(80) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CCCCCO[O](70) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCCCCOO(89)` origin: Disproportionation rxn: `CCCCCO[O](70) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CC[CH]CCOO(85) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC[CH]COO(84) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(89)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> C[CH]CCCOO(86) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCC[CH]OO(93) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCCOO(87) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(89)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CC[CH]CCOO(85) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC[CH]COO(84) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCCCOO(89)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> C[CH]CCCOO(86) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCC[CH]OO(93) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCCOO(87) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCCCOO(89)` origin: H_Abstraction rxn: `C[CH]COO(48) + CCC(CC)OO(21) <=> CCCOO(58) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CC[CH]OO(45) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCC(CC)OO(21) <=> CCCOO(58) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]COO(48) + CCCC(C)OO(59) <=> CCCOO(58) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CC[CH]OO(45) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCCC(C)OO(59) <=> CCCOO(58) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=O(99) + C[CH]C(CC)OO(31) <=> C=C[O](120) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(99) + C[CH]C(CC)OO(31) <=> C[C]=O(121) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(99) + CC[CH]C(C)OO(52) <=> C=C[O](120) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(99) + CC[CH]C(C)OO(52) <=> C[C]=O(121) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC(38) + C[CH]C(CC)OO(31) <=> C[CH]C(28) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC(38) + CC[CH]C(C)OO(52) <=> C[CH]C(28) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH]C(177) + CCC=O(128) <=> CCC1OC1C(153)` origin: 1+2_Cycloaddition rxn: `O-2(178) + CC=CCC(16) <=> CCC1OC1C(153)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(179) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(180) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(180) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(181) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(182) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(183) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(184) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(185) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(186) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(187) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(188) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(190) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(191) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(192) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(193) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(194) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(195) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(77) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(196) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(197) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(198) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(81) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + CC[C]1OC1C(182) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(184) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(186) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(187) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(188) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(193) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(194) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(77) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(196) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(197) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]CC(7) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]CC(7) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> OO(20) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> OO(20) + C=CCC(C)OO(146)` origin: Disproportionation rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(182) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(184) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(186) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(187) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(188) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(193) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(194) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(77) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(196) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(197) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CCC(11) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CCC(11) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + CC[C]1OC1C(182)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + CCC1O[C]1C(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + C[CH]C1OC1C(186)` origin: H_Abstraction rxn: `CCC(38) + [CH2]C1OC1CC(187) <=> [CH2]CC(5) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC1OC1C(188) <=> [CH2]CC(5) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC=CC(194) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(77)` origin: H_Abstraction rxn: `CCC(38) + CC=[C]CC(196) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(38) + C[C]=CCC(197) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCOO(58) + CC[C]1OC1C(182) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + CCC1O[C]1C(184) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C1OC1C(186) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C1OC1CC(187) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC1OC1C(188) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCO[O](35) + CC=CCC(16) <=> CCCOO(58) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC=CC(194) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C=CCC(77) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + CC=[C]CC(196) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + C[C]=CCC(197) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(53) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(53) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> CC[C]1OC1C(182) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> CCC1O[C]1C(184) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> C[CH]C1OC1C(186) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + pentane(2) <=> CCC1OC1C(153) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + pentane(2) <=> CCC1OC1C(153) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(77) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + CC[C]1OC1C(182)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + CCC1O[C]1C(184)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + C[CH]C1OC1C(186)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]C1OC1CC(187)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]CC1OC1C(188)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(77)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(196)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(197)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(102)` origin: R_Addition_MultipleBond rxn: `CC[C]1OC1C(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C=CC[CH]C(75) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(75) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(78) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](70) <=> C[CH]C=CC(193) + CCCCCOO(89)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[CH]CCOO(85) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(85) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(84) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(84) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(86) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(86) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(87) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(87) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `C[CH]COO(48) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(48) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(45) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(45) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(49) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(49) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `OO(20) + CCOO(71) <=> [O]O(13) + O(40) + CC[O](96)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(62) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(68) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> CC[C]1OC1C(182) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> CCC1O[C]1C(184) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> C[CH]C1OC1C(186) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(187) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(188) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](61) <=> C[CH]C=CC(193) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]CC=CC(194) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]C=CCC(77) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(107)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(122) + CC[C]1OC1C(182) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + CCC1O[C]1C(184) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C1OC1C(186) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C1OC1CC(187) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC1OC1C(188) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + CC[C]1OC1C(182) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + CCC1O[C]1C(184) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + C[CH]C1OC1C(186) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + [CH2]C1OC1CC(187) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + [CH2]CC1OC1C(188) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C=C[O](120) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](120) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C=CC(193) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC=CC(194) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C=CCC(77) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC=[C]CC(196) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[C]=CCC(197) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + C[CH]C=CC(193) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + [CH2]CC=CC(194) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + [CH2]C=CCC(77) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + CC=[C]CC(196) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](96) + C[C]=CCC(197) <=> CC=O(99) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(153) + C[CH]CC(C)OO(54) <=> CC[C]1OC1C(182) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CC(C)OO(54) <=> CCC1O[C]1C(184) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(54) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(54) <=> [CH2]C=CCC(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(182) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(184) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC[C]1OC1C(182) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(193) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(77) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]C(C)OO(52) <=> CC[C]1OC1C(182) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]C(C)OO(52) <=> CCC1O[C]1C(184) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(186) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(187) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(188) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(52) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(52) <=> [CH2]C=CCC(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(162) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(162) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[C]1OC1C(182) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(187) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(77) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](70)` origin: Peroxyl_Disproportionation rxn: `OOO(113) + CCCOO(58) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1042 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[OH](26) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(129) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(129) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCC(C)O[O](21) <=> C=CCC(C)O(152) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCC(CC)O[O](20) <=> C=CCC(C)O(152) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(129) <=> CCC(156) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(123) + C=CC(19)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(129) <=> CCCOO(159) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](26) + [CH2]CCC(C)O(129) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](21) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](20) <=> CCC=O(179) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](154) <=> CCC=O(179) + CCCOO(159)` origin: Disproportionation rxn: `[C-]#[O+](102) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107)` origin: Korcek_step1 rxn: `[OH](26) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(52) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(114) + [CH2]C(C)OO(55) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](21) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(25)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](20) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(25) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(25) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](21) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCCC(C)O[O](21) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(24) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(24) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC(CC)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC[C](CC)OO(58) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC[C](CC)OO(58) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(132)` origin: R_Addition_MultipleBond rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [OH](26) + O(42) + CC(=O)CC(C)O[O](110)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn:Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](34) spc: CC[CH]C(C)OO(52) spc: CCOO(71) spc: C[CH]OCCC(126) spc: CCC1OC1C(153) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(129) spc: C=CCC(C)O(152) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(192) The original model has 88 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(71) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(71) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(71)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(71)` origin: H_Abstraction rxn: `CCOO(71) + CCCC(C)OO(59) <=> O(40) + CCO[O](34) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + C=CCCC(25)` origin: Disproportionation rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(99)` origin: Peroxyl_Termination rxn: `CC=O(99) + [CH2]CC(5) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `CCOO(71) + C[CH]CC(C)OO(54) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(71) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(89) <=> CCCCCO[O](70) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(38) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(38) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CCCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(71) + CC[CH]C(C)OO(52) <=> CCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(89) <=> CCCCCO[O](70) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> C[CH]CC(C)OO(54)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](70) <=> CC=CCC(16) + CCCCCOO(89)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 2685.96 MB Current: Memory used: 2697.37 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:03 Current: Execution time (DD:HH:MM:SS): 00:00:03:04 Reference: Memory used: 3585.62 MB Current: Memory used: 3594.04 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:44 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2861.87 MB Current: Memory used: 2882.18 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:04 Current: Execution time (DD:HH:MM:SS): 00:00:01:08 Reference: Memory used: 2767.25 MB Current: Memory used: 2764.64 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Failed Edge Comparison ❌ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅ Non-identical thermo! ❌ original: `C=CC1C=CC2=CC1C=C2` tested: `C=CC1C=CC2=CC1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 83.22| 82.78| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| | 83.22| 84.16| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene) Non-identical thermo! ❌ original: `C1=CC2C=CC=1C=C2` tested: `C1=CC2C=CC=1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 129.39| 79.85| 22.98| 30.09| 36.61| 42.21| 50.22| 55.39| 65.95| | 164.90| 80.93| 22.21| 28.97| 35.25| 40.69| 48.70| 53.97| 64.36| thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene) thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene) Non-identical kinetics! ❌ original: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 4.24| 4.69| 5.05| 5.33| 5.79| 6.14| 6.78| 7.23| |k(T): | -3.00| -0.74| 0.70| 1.71| 3.07| 3.97| 5.33| 6.15| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 5.77| 5.83| 5.88| 5.92| 5.97| 6.02| 6.10| 6.16| |k(T): | -7.44| -4.08| -2.05| -0.69| 1.02| 2.06| 3.46| 4.18| kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 4.06| 4.76| 5.18| 5.46| 5.81| 6.02| 6.30| 6.44| |k(T): | -7.17| -3.66| -1.56| -0.16| 1.60| 2.65| 4.05| 4.75| kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.30| -2.46| -0.68| 0.57| 2.21| 3.28| 4.87| 5.80| |k(T): | -31.23| -21.91| -16.23| -12.40| -7.51| -4.50| -0.31| 1.91| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.38| 0.48| 1.67| 2.52| 3.68| 4.45| 5.66| 6.39| |k(T): | -27.24| -18.91| -13.84| -10.40| -6.02| -3.30| 0.48| 2.51| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.49| 0.99| 1.87| 2.46| 3.19| 3.64| 4.23| 4.52| |k(T): | -11.95| -7.61| -5.01| -3.27| -1.10| 0.20| 1.93| 2.80| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.66| 0.85| 1.76| 2.37| 3.13| 3.58| 4.19| 4.49| |k(T): | -12.28| -7.86| -5.21| -3.44| -1.23| 0.10| 1.87| 2.75| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.51| -1.87| -0.20| 0.96| 2.51| 3.52| 5.03| 5.92| |k(T): | -30.44| -21.32| -15.76| -12.01| -7.22| -4.26| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.18| -3.12| -1.20| 0.13| 1.88| 3.01| 4.70| 5.67| |k(T): | -32.11| -22.57| -16.76| -12.84| -7.84| -4.76| -0.49| 1.78| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.04| -4.52| -2.32| -0.81| 1.18| 2.46| 4.32| 5.39| |k(T): | -33.97| -23.97| -17.88| -13.77| -8.54| -5.32| -0.86| 1.50| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.96| 4.60| 5.07| 5.43| 5.98| 6.39| 7.11| 7.60| |k(T): | -19.49| -12.98| -9.00| -6.29| -2.81| -0.64| 2.42| 4.08| kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")` kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:07 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 2891.15 MB Current: Memory used: 2894.27 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(120) spc: CCCCC[O](128) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(57) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(73) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(69)` origin: Peroxyl_Termination rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [OH](22) + CCCCC=O(120)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(73) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](37) <=> C[CH]CCCOO(48)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> oxygen(1) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(42) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(42)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(42) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCCCOO(42) <=> CCCCCO[O](37) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(42)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(42)` origin: Disproportionation rxn: `C[CH]CCCOO(48) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(42)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `OO(21) + C[CH]CCCOO(48) <=> [O]O(13) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(38)` origin: H_Abstraction rxn: `CCCCCO[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> CCCCCO[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCCOO(48) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> C[CH]CCCOO(48) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(42) <=> O(40) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](39) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `[CH2]CC(5) + pentane(2) <=> CCC(168) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(168) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(168) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(168)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(168) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(168) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + C[CH]CC(C)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(38) <=> CCC(168) + CCC(CC)O[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(42) <=> CCC(168) + CCCCCO[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(42) <=> CCC(168) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(168) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(168)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `[OH](22) + CCC(168) <=> O(40) + [CH2]CC(5)` origin: H_Abstraction rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](37) <=> C=CC(18) + CCCCCOO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](35) <=> C=CC(18) + CCC(CC)OO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(48) <=> C=CC(18) + CCCCCOO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(168)` origin: Disproportionation rxn: `CCCO[O](166) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18)` origin: Disproportionation rxn: `CCCOO(171) + C[CH]CCCOO(48) <=> CCCO[O](166) + CCCCCOO(42)` origin: H_Abstraction rxn: `CCCOO(171) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(171) + CC(C[CH]COO)OO(118) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(171)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(171) <=> CCCO[O](166) + CCC(168)` origin: H_Abstraction rxn: `[O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](39)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](188) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCC[O](188) <=> CCCOO(171)` origin: R_Recombination rxn: `CCCOO(171) + CCCC(C)OO(24) <=> O(40) + CCC[O](188) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CCC(CC)OO(38) <=> O(40) + CCC[O](188) + CCC(CC)O[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CCCCCOO(42) <=> CCCOO(171) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `CCCOO(171) + CCCCCOO(42) <=> O(40) + CCC[O](188) + CCCCCO[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](188) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CC(CCCOO)OO(121) <=> CCCOO(171) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `OO(21) + CCCOO(171) <=> [O]O(13) + O(40) + CCC[O](188)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](188) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CCC(168) <=> [CH2]CC(5) + CCCOO(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(104) <=> C=CC(18) + CCCOO(171)` origin: Disproportionation rxn: `CCCOO(171) + CCCOO(171) <=> O(40) + CCC[O](188) + CCCO[O](166)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1613 reactions. Test model has 1590 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](68) spc: CCOOO[O](81) spc: CCOOOO(84) spc: CCO(87) spc: CCOOOOCC(90) spc: CCCOOOOCC(91) spc: CCOO[O](92) spc: [CH2]CC=C(107) spc: C=CC[CH]C(108) spc: C=[C]CCC(111) spc: [CH]=CCCC(112) spc: [CH]CCCC(113) spc: COO(138) spc: CCCC[CH]O(154) spc: CCC[CH]CO(155) spc: CC[CH]CCO(156) spc: C[CH]CCCO(157) spc: [CH2]CCCCO(158) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=C[O](187) spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)O[O](195) spc: CCCCC(O)O[O](196) spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(92) spc: CC1CCCO1(93) spc: CC=CCCOO(94) spc: C=CCCCOO(95) spc: CC(O)CCC[O](97) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(123) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(155) spc: C=CCC(C)O(158) spc: [CH2]C(C)O(159) spc: CC(O)CCCO[O](167) spc: C=[C]C(184) spc: C[C]C(185) spc: [CH]CC(186) spc: CC(C)O[O](191) spc: CC(C)O(193) spc: CC1COC1C(196) spc: C=COC(C)C(197) spc: C=CCOCC(199) spc: CCCOOO(201) spc: CC[CH]O(206) spc: [CH2]CCO(208) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 661 reactions that the tested model does not have. ❌ rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(57) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `CCO[O](31) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(73) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[H](8) + C=C(27) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(27)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(33) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(33) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(27)` origin: Disproportionation rxn: `oxygen(1) + CC(33) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(27) + CCC(32)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(33) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(27) + CC(33)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `CC(33) + C[CH]C=CC(41) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC=CC(42) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]C=CCC(44) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + CC=[C]CC(45)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + C[C]=CCC(46)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(27) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2](3) + CO[O](68) <=> CCO[O](31)` origin: 1,2_Insertion_carbene rxn: `CCO[O](31) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](31) <=> [CH2]COO(70)` origin: intra_H_migration rxn: `CCCO[O](30) <=> [OH](22) + CCC=O(71)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](31) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + [OH](22) + CC[O](83)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](31) <=> CCOOOO(84)` origin: R_Recombination rxn: `CC(33) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CCC[C](C)OO(78)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CC[CH]C(C)OO(55)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CC(33) + [CH2]C(CCC)OO(56) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCC(C)OO(58) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](31) + CC=CCC(16) <=> CCOO(36) + C[CH]C=CC(41)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC=CC(42) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C=CCC(44) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + CC=[C]CC(45) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + C[C]=CCC(46) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CC[O](83) + CCC([O])CC(61)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CCO(87) + CCC(=O)CC(50)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CC=O(69) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC[O](83) + CC[O](83)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC=O(69) + CCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCO[O](31) <=> CCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CC[O](83) + CCC[O](85)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CC=O(69) + CCCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CCO(87) + CCC=O(71)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](30) <=> CCCOOOOCC(91)` origin: R_Recombination rxn: `CCOO(36) + CCC[C](C)OO(78) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CC[CH]C(C)OO(55) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C(CCC)OO(56) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC(C)OO(58) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO[O](92) + CCC(CC)OO[O](66) <=> oxygen(1) + CCO[O](31) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCOO[O](92) <=> oxygen(1) + CCO[O](31) + CCO[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCCOO[O](93) <=> oxygen(1) + CCO[O](31) + CCCO[O](30)` origin: Peroxyl_Disproportionation rxn: `C[CH]CC(C)OO(57) <=> CCC[C](C)OO(78)` origin: intra_H_migration rxn: `CCOO(36) + CC[C](CC)OO(95) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]C(CC)OO(51) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC(CC)OO(52) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(106) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(107) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(108) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(109) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(44) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(110) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(111) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(112) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(27) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(48) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(113) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(108) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(44) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(110) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(111) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(112)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(108) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(44) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(110) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(111) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(112) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(56)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(121)` origin: R_Addition_MultipleBond rxn: `CC(33) + CCC(CC)O[O](29) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(33) + CC[C](CC)OO(95)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(33) + C[CH]C(CC)OO(51)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC(CC)OO(52) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH]C=CC(41) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(41) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(42) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(42) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(45) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(45) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(46) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(46) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(108) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(111) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(112) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(111) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CCOO(36) + C=CC[CH]C(108) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](31) + C=CCCC(17) <=> CCOO(36) + [CH2]C=CCC(44)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC=C(110) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + C=[C]CCC(111) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + [CH]=CCCC(112) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](31) + CCCCCO[O](103) <=> oxygen(1) + CC[O](83) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCCCO[O](103) <=> oxygen(1) + CC=O(69) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCCCO[O](103) <=> oxygen(1) + CCO(87) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `CCCOO(35) + C=CC[CH]C(108) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(44)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCC=C(110) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + C=[C]CCC(111) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + [CH]=CCCC(112) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(51) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(51) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(52) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(52) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C=CC[CH]C(108) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(108) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(111) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(111) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(112) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(112) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](104) <=> [CH2]C=CCC(44) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](103) <=> [CH2]C=CCC(44) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCOO[O](92) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](31) + CCCCCO[O](103)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(138) <=> CCOO(36)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](83) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + CCO[O](31) <=> CCOO(36)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(135) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(76) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(70) <=> CCOO(36)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(76) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(70) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + C[CH]OO(76)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + [CH2]COO(70)` origin: H_Abstraction rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(70) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(76) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(70) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](29) <=> [CH2]C=CCC(44) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(44) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(76) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `[CH2]COO(70) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CC[O](83) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCC(CC)OO(34) <=> O(62) + CC[O](83) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCC(CC)OO(34) <=> O(62) + CCO[O](31) + CCC([O])CC(61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(134) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(118) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(119) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(134) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(118) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(119) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(137) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(137) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]OO(76) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(70) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(70) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](83) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](31) + CC([O])CC(C)OO(127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CC[O](83) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCOO(36) <=> O(62) + CC[O](83) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(108) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(44) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(108) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(44) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(108) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(44) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(57) <=> [CH2]C=CCC(44) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `OO(21) + CCOO(36) <=> [O]O(13) + O(62) + CC[O](83)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(120) <=> CCCCC[O](128)` origin: R_Addition_MultipleBond rxn: `C=O(153) + [CH2]CCC(9) <=> CCCCC[O](128)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](128) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> CCCCC[O](128)` origin: intra_H_migration rxn: `CC[CH]CCO(156) <=> CCCCC[O](128)` origin: intra_H_migration rxn: `CCCCC[O](128) <=> [CH2]CCCCO(158)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](128) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](128) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](128) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](128) <=> CCCCCOOO(161)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](128) <=> C[CH]C=CC(41) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](128) <=> [CH2]CC=CC(42) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](128) <=> [CH2]C=CCC(44) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(45) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128)` origin: H_Abstraction rxn: `C[C]=CCC(46) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(55) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(57) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(56) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(58) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> CC[C](CC)OO(95) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> C[CH]C(CC)OO(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> [CH2]CC(CC)OO(52) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> C=CC[CH]C(108) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]C=CCC(44) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]CCC=C(110) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(108)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(44)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(110)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(111)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(112)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(150)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(155)` origin: R_Addition_MultipleBond rxn: `C=CCCC(17) + CCCCC[O](128) <=> C=CC[CH]C(108) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> [CH2]C=CCC(44) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> [CH2]CCC=C(110) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(118) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(119) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CC[CH]CCOO(122) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCC[CH]COO(121) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> C[CH]CCCOO(123) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCCC[CH]OO(137) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> [CH2]CCCCOO(124) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](128)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)[O](64) <=> O(62) + CCCC(C)=O(54)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](128) <=> CCCCC=O(120) + CCCC(C)O(143)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](128) <=> CCCC(C)=O(54) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](128) + CCCCCO[O](103)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + C=CC[CH]C(108)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + [CH2]C=CCC(44)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCC=C(110) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + C=[C]CCC(111) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + [CH]=CCCC(112) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](128) <=> CCC(32) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](128) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CC=CC(C)OO(100) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> C=CCC(C)OO(101) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(72) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(94) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(72) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(94) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=CC[CH]C(108) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + C=CC[CH]C(108) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(44) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH2]C=CCC(44) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(110) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH2]CCC=C(110) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(111) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + C=[C]CCC(111) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(112) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH]=CCCC(112) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `[CH2]CCOO(73) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(134)` origin: H_Abstraction rxn: `[CH2]CCOO(73) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(118)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]C(CC(C)OO)OO(119) <=> [CH2]CCOO(73) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> C[CH]COO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> CC[CH]OO(94) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> [CH2]CCOO(73) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + CCCCC[O](128) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + CCCCC[O](128) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](128)` origin: H_Abstraction rxn: `CCCOO[O](93) + CCCCCO[O](103) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(120)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(120)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(120)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(181) <=> CCCCC=O(120)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(182) <=> CCCCC=O(120)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(120)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(184) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(186) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](187) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(189) <=> CCCCC=O(120)` origin: R_Recombination rxn: `CCCCC=O(120) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `[CH2]C(C)CCO(190) <=> C[CH]CCCO(157)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(108) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `C=C(27) + C[CH]CO(191) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(192) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(193) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(156) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCCCO(158) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `C[CH]CCCO(157) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + CC=CCCO(192)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + C=CCCCO(193)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `CC[CH]CC(7) + CCCC[CH]O(154) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(154) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(154) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + CCCC[CH]O(154) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(120)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(120) <=> CCCC[CH]OOO(197)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(120) <=> CCCCC([O])OO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + CC=CCCO(192)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + C=CCCCO(193)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(157) <=> CC(CCCO)OO(199)` origin: R_Recombination rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(32) + CC[CH]CC=O(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(32) + C[CH]CCC=O(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(32) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(120)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(32) + CCCC[C]=O(189)` origin: H_Abstraction rxn: `C[CH]C=CC(41) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]C=CC(41) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC=CC(42) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC=CC(42) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=[C]CC(45) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=[C]CC(45) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=CCC(46) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=CCC(46) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> C[CH]C=CC(41) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(42) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> [CH2]C=CCC(44) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(45) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[C]=CCC(46) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCC(CC)OO(34) <=> CCCCC=O(120) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCC(CC)OO(34) <=> CCCCC=O(120) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCC(CC)O[O](29) <=> CCCC=C[O](187) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCC(CC)OO(34) <=> CCCCC=O(120) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCC(CC)OO(34) <=> CCCCC=O(120) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)O[O](29) <=> CC=CCCO(192) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)O[O](29) <=> C=CCCCO(193) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(35) + CC[CH]CC=O(184) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCOO(35) + C[CH]CCC=O(186) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCCC=O(120) <=> CCCOO(35) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCCC=O(188) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCOO(35) + CCCC[C]=O(189) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[C](C)OO(78) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC[C](C)OO(78) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(55) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(57) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(56) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(58) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCC(CC)O[O](29) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[C](CC)OO(95) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[C](CC)OO(95) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]C(CC)OO(51) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]C(CC)OO(51) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CC(CC)OO(52) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CC(CC)OO(52) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)OO(34) <=> CC[C](CC)OO(95) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(51) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(52) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC[C]=O(189) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(44) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=[C]CCC(111) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=[C]CCC(111) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(157) <=> [CH2]C=CCC(44) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC(CC(C)OO)O[O](104) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](104) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](104) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCCO[O](103) <=> CCCC=C[O](187) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCCCO[O](103) <=> CC=CCCO(192) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](103) <=> C=CCCCO(193) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[C](CC(C)OO)OO(134) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + C[C](CC(C)OO)OO(134) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC([CH]C(C)OO)OO(118) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CC([CH]C(C)OO)OO(118) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CC(C)OO)OO(119) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]C(CC(C)OO)OO(119) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(118) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(119) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCC[CH]OO(137) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC[CH]OO(137) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(122) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(121) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(123) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(137) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(124) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]COO(72) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]COO(72) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]OO(94) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]OO(94) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCOO(73) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCOO(35) + C[CH]CCCO(157) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(72) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]OO(94) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH2]CCOO(73) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(154) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(157) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CC[CH]CC=O(184) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> C[CH]CCC=O(186) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> [CH2]CCCC=O(188) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(154) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](128) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(154) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](128) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](187) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](83) + CC[CH]CC=O(184) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](83) + C[CH]CCC=O(186) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](83) + CCCC=C[O](187) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](83) + [CH2]CCCC=O(188) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](83) + CCCC[C]=O(189) <=> CC=O(69) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=O(69) + C[CH]CCCO(157) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + C[CH]CCCO(157) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(154) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC[CH]O(154) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCC[CH]O(154) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCC[CH]O(154) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCC[CH]O(154) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCC[CH]O(154) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCCO(157) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCCO(157) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC=O(120) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC=O(120) + CCC(CC)OO(34)` origin: Peroxyl_Termination rxn: `CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(120) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `CCCOO[O](93) + CCCCCO[O](103) <=> oxygen(1) + CCCOO(35) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](103) <=> oxygen(1) + OO(21) + CCCCC=O(120)` origin: Peroxyl_Termination The tested model has 638 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(38)` origin: H_Abstraction rxn: `CCCCCO[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> CCCCCO[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: DDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(120) spc: CCCCC[O](128) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(57) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(73) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(69)` origin: Peroxyl_Termination rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [OH](22) + CCCCC=O(120)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(120) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(73) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:25 Current: Execution time (DD:HH:MM:SS): 00:00:01:26 Reference: Memory used: 2886.43 MB Current: Memory used: 2890.85 MB
nitrogen Failed Core Comparison ❌ Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 360 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: `HNO(48) + HCO(13) <=> NO(38) + CH2O(18)` origin: H_Abstraction
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 983 reactions. ❌ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) The tested model has 2 reactions that the original model does not have. ❌ rxn: `HNO(48) + HCO(13) <=> NO(38) + CH2O(18)` origin: H_Abstraction rxn: `HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18)` origin: Disproportionation Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:21 Current: Execution time (DD:HH:MM:SS): 00:00:02:25 Reference: Memory used: 2762.57 MB Current: Memory used: 2755.63 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:53 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2860.27 MB Current: Memory used: 2855.57 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:36 Reference: Memory used: 2940.51 MB Current: Memory used: 2939.54 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:24 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3434.53 MB Current: Memory used: 3422.59 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:56 Current: Execution time (DD:HH:MM:SS): 00:00:06:10 Reference: Memory used: 3355.32 MB Current: Memory used: 3397.57 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](35) spc: CC[CH]C(C)OO(52) spc: CCOO(72) spc: C[CH]OCCC(126) spc: CCC1OC1C(159) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(151) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(204) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](35) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](18) <=> CCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](35) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](35) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) <=> [OH](22) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + O(40) + CC=O(61)` origin: Peroxyl_Termination rxn: `CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `CCOO(72) + C[CH]CC(C)OO(54) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CCCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(31) <=> CCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(37) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CCCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(52) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> C[CH]CC(C)OO(54)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(159)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(159)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](34) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](34) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [OH](22) + O(40) + CCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](35) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](35) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](41) <=> [CH2]CCC(C)O(132)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](21) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](20) <=> C=CC(19) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(19) + CCCCCOO(78)` origin: Disproportionation rxn: `[OH](26) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(19) + CCC(158)` origin: Disproportionation rxn: `CCCO[O](155) <=> [O]O(13) + C=CC(19)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](155) <=> C=CC(19) + CCCOO(163)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(151)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(151)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](21) <=> C=CCC(C)O(151) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](20) <=> C=CCC(C)O(151) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(151) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(151) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(151) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(158) + C=CCC(C)O(151)` origin: Disproportionation rxn: `C=CCC(C)O(151) <=> CC=O(126) + C=CC(19)` origin: Retroene rxn: `CCCO[O](155) + [CH2]CCC(C)O(132) <=> CCCOO(163) + C=CCC(C)O(151)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + [OH](26) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCC(C)O[O](21) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](41)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCO[O](155) <=> oxygen(1) + CCC[O](178) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `[OH](26) + CCC[O](178) <=> CCCOO(163)` origin: R_Recombination rxn: `CCCOO(163) + CCCC(C)OO(25) <=> O(42) + CCC[O](178) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCC(CC)OO(24) <=> O(42) + CCC[O](178) + CCC(CC)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(163) <=> [O]O(13) + O(42) + CCC[O](178)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](26) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(151)` origin: Disproportionation rxn: `CCCOO(163) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCOO(163) <=> O(42) + CCC[O](178) + CCCO[O](155)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + O(42) + CCC=O(179)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](21) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](20) <=> CCC=O(179) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(19)` origin: R_Addition_MultipleBond rxn: `C=O(204) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(158)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(163)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](70) spc: COO(91) spc: [CH2]COCCC(138) spc: C[CH]COCC(140) spc: [CH2]CCOCC(141) spc: CCCOCC(149) spc: C[CH]C(C)OO(157) spc: CCC(C)C=O(158) spc: CCC1OC1C(159) spc: CC=C(CC)OO(160) spc: C=CC(CC)OO(161) spc: CC=COO(162) spc: CCC([O])C(C)O(163) spc: CC[CH]COO(164) spc: CCC=C(C)OO(165) spc: CCC=COO(166) spc: C=CC(C)OO(167) spc: CCC(O)C(C)[O](168) spc: CCC(OO)C(C)O[O](169) spc: CCC(O[O])C(C)OO(170) spc: [CH]C(174) spc: O-2(175) spc: CCC1CO1(176) spc: CC1OC1C(177) spc: CC1[CH]O1(178) spc: CC[C]1OC1C(179) spc: CCC1[CH]O1(180) spc: CCC1O[C]1C(181) spc: [CH2]C1OC1C(182) spc: C[CH]C1OC1C(183) spc: [CH2]C1OC1CC(184) spc: [CH2]CC1OC1C(185) spc: CC=CC(189) spc: C=CC(C)C(190) spc: [CH2]C=CC(191) spc: C[CH]C=CC(193) spc: [CH]=CCC(195) spc: CC=[C]CC(196) spc: C[C]=CCC(197) spc: CC[C]CC(198) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(106) spc: C=C(C)OC(C)OO(107) spc: CC(O)=CC(C)OO(108) spc: C=C(O)CC(C)OO(109) spc: CC1CC(C)(O)OO1(110) spc: CC(=O)CC(C)[O](111) spc: C[CH]CC(C)=O(112) spc: CC(=O)CC(C)O[O](113) spc: C=C(C)[O](114) spc: CC(=O)C[CH]OO(115) spc: C[C](CC(C)=O)OO(116) spc: CC([O])=CC(C)OO(118) spc: [CH2]C(CC(C)=O)OO(119) spc: CC(C[C]=O)OO(120) spc: C=C([O])CC(C)OO(121) spc: C=C(C)O(122) spc: C=COO(123) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(148) spc: [CH2]CO(150) spc: C=CCC(C)O(151) spc: [CH2]C(C)O(152) spc: CC(O)CCCO[O](154) spc: CC(O)CCCOO(162) spc: C=[C]C(173) spc: C[C]C(175) spc: [CH]CC(176) spc: CC(C)O[O](181) spc: CC(C)O(182) spc: CC1COC1C(185) spc: C=COC(C)C(186) spc: C=CCOCC(188) spc: C=CCCO(192) spc: C=CC=CC(193) spc: C=CCC=C(194) spc: C=CCC(C)[O](195) spc: C=CC[CH]O(196) spc: C=CC[C](C)O(197) spc: C=C[CH]C(C)O(198) spc: [CH2]C(O)CC=C(199) spc: C=[C]CC(C)O(200) spc: [CH]=CCC(C)O(201) spc: C[C]CC(C)O(202) spc: [CH]CCC(C)O(203) spc: C=O(204) spc: CC[CH]O(205) spc: C[CH]CO(206) spc: [CH2]CCO(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: CCC1OOC1C(226) spc: C=COOCCC(227) spc: C=COC(O)CC(228) spc: CC=COOCC(229) spc: CC=COC(C)O(230) spc: CC1COO1(232) spc: C=COOC(233) spc: C=COCO(234) spc: CCCOOCC(235) spc: CC1CCO1(236) spc: CC1COC1(237) spc: C=CCOC(238) spc: CCC1COO1(240) spc: CC=COOC(241) spc: CC=COCO(242) spc: [CH2]OCC(243) spc: C1COO1(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 493 reactions that the tested model does not have. ❌ rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](18) <=> CCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](35) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](35) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) <=> [OH](22) + CC=O(61)` origin: intra_H_migration rxn: `CCOO(72) + C[CH]CC(C)OO(54) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(31) <=> CCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(52) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(159)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(159)` origin: Cyclic_Ether_Formation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [OH](22) + O(40) + CCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](35) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](35) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](18)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + CO[O](60) <=> CCO[O](35)` origin: 1,2_Insertion_carbene rxn: `CCO[O](35) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](35) <=> [CH2]COO(62)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](35) <=> CCOOO[O](70)` origin: R_Recombination rxn: `CCOO(72) + CC[C](CC)OO(46) <=> CCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CC(CC)OO(32) <=> CCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CCC[C](C)OO(67) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]C(CCC)OO(53) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCC(C)OO(55) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + [OH](22) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(91) <=> CCOO(72)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](92) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + CCO[O](35) <=> CCOO(72)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(93) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(65) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(62) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(65) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(62) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)OO(21) <=> O(40) + CC[O](92) + CCC(CC)O[O](18)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCC(CC)OO(21) <=> O(40) + CCO[O](35) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CC[O](92) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CCO[O](35) + CCCCC[O](94)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CC[O](92) + CCCCCO[O](71)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(62) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCOO(72) + CCCC(C)[O](64) <=> CCO[O](35) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> C[CH]OO(65) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> [CH2]COO(62) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](64) <=> CCCO[O](34) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](64) <=> C[CH]COO(48) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](64) <=> CC[CH]OO(45) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(58) + CCCC(C)[O](64) <=> [CH2]CCOO(49) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](106) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(126)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(126)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(137) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(138) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `CC[CH]OCC(139) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `C[CH]COCC(140) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `[CH2]CCOCC(141) <=> C[CH]OCCC(126)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(126) + pentane(2)` origin: H_Abstraction rxn: `[OH](22) + CCC(37) <=> O(40) + C[CH]C(28)` origin: H_Abstraction rxn: `C[CH]O(122) + CCO[O](35) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](92) + CCO[O](35) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]OO(65) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](92) + C[CH]OO(65) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]COO(62) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](92) + [CH2]COO(62) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]C(28) + CCCC(C)O(107) <=> CCC(37) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `CCC(37) + CCCC(C)[O](64) <=> [CH2]CC(5) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[CH2](3) + C[CH]C(C)OO(157) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(157) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC(C)C=O(158)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(160) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(161) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(162) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(31) <=> CC[C](CC)OO(46)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(31) <=> CCC([O])C(C)O(163)` origin: intra_OH_migration rxn: `[CH2](3) + CC[CH]COO(164) <=> CC[CH]C(C)OO(52)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(157) <=> CC[CH]C(C)OO(52)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC(C)C=O(158)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(143) <=> CC[CH]C(C)OO(52)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(165) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(145) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(166) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(167) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(52) <=> CCC[C](C)OO(67)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(53) <=> CC[CH]C(C)OO(52)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(55) <=> CC[CH]C(C)OO(52)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) <=> CCC(O)C(C)[O](168)` origin: intra_OH_migration rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + CC=C(CC)OO(160)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + C=CC(CC)OO(161)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> CCC(OO)C(C)O[O](169)` origin: R_Recombination rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCC=C(C)OO(165)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> [O]O(13) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(52) <=> CCC(O[O])C(C)OO(170)` origin: R_Recombination rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(160) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(161) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(160) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(161) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(160) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(161) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CC[C](CC)OO(46) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CC[C](CC)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(160) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(161) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(54) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(54) <=> C=CCC(C)OO(146) + pentane(2)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCC[C](C)OO(67) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCC[C](C)OO(67) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> C=CC[CH]C(76) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(78) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCC=C(79) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=[C]CCC(80) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH]=CCCC(81) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(52) <=> C=CC[CH]C(76) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(52) <=> [CH2]C=CCC(78) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC=C(79) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C=[C]CCC(80) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH]=CCCC(81) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(160) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(161) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(52) <=> CCC=C(C)OO(165) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(52) <=> CC=CC(C)OO(145) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC[CH]COO(85) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(90) <=> CCCC[CH]OO(96) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCCOO(88) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC[CH]COO(85) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(90) <=> CCCC[CH]OO(96) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCCOO(88) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]COO(48) + CCC(CC)OO(21) <=> CCCOO(58) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CC[CH]OO(45) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCC(CC)OO(21) <=> CCCOO(58) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]COO(48) + CCCC(C)OO(59) <=> CCCOO(58) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CC[CH]OO(45) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCCC(C)OO(59) <=> CCCOO(58) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]C(CC)OO(31) <=> C=C[O](120) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]C(CC)OO(31) <=> C[C]=O(121) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(61) + CC[CH]C(C)OO(52) <=> C=C[O](120) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(61) + CC[CH]C(C)OO(52) <=> C[C]=O(121) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC(37) + C[CH]C(CC)OO(31) <=> C[CH]C(28) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC(37) + CC[CH]C(C)OO(52) <=> C[CH]C(28) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH]C(174) + CCC=O(128) <=> CCC1OC1C(159)` origin: 1+2_Cycloaddition rxn: `O-2(175) + CC=CCC(16) <=> CCC1OC1C(159)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(176) <=> CCC1OC1C(159)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(159)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(159)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(178) <=> CCC1OC1C(159)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(179) <=> CCC1OC1C(159)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(180) <=> CCC1OC1C(159)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(181) <=> CCC1OC1C(159)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(182) <=> CCC1OC1C(159)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(183) <=> CCC1OC1C(159)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(184) <=> CCC1OC1C(159)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(185) <=> CCC1OC1C(159)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(190) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(191) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(192) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(193) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(194) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(195) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(78) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(196) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(197) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(198) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(82) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + CC[C]1OC1C(179) <=> oxygen(1) + CCC1OC1C(159)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(181) <=> oxygen(1) + CCC1OC1C(159)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(183) <=> oxygen(1) + CCC1OC1C(159)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(184) <=> oxygen(1) + CCC1OC1C(159)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(185) <=> oxygen(1) + CCC1OC1C(159)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(193) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(194) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(78) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(196) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(197) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(159) + C[CH]CCC(11) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(159) + C[CH]CCC(11) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(159) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(159) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(159) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(78) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC1OC1C(159) + CC[CH]CC(7) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(159) + CC[CH]CC(7) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(159) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(159) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(159) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(78) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> OO(20) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> OO(20) + C=CCC(C)OO(146)` origin: Disproportionation rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(159)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(159)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(179) <=> [O]O(13) + CCC1OC1C(159)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(181) <=> [O]O(13) + CCC1OC1C(159)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(183) <=> [O]O(13) + CCC1OC1C(159)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(184) <=> [O]O(13) + CCC1OC1C(159)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(185) <=> [O]O(13) + CCC1OC1C(159)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(193) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(194) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(78) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(196) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(197) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(159) <=> CCC(37) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(159) <=> CCC(37) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(159) <=> CCC(37) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C1OC1CC(184) <=> [CH2]CC(5) + CCC1OC1C(159)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC1OC1C(185) <=> [CH2]CC(5) + CCC1OC1C(159)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC=CC(194) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(78)` origin: H_Abstraction rxn: `CCC(37) + CC=[C]CC(196) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(37) + C[C]=CCC(197) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCC(CC)OO(21) <=> CCC1OC1C(159) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCC(CC)OO(21) <=> CCC1OC1C(159) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(21) <=> CCC1OC1C(159) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(21) <=> CCC1OC1C(159) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(21) <=> CCC1OC1C(159) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C=CCC(78) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCOO(58) + CC[C]1OC1C(179) <=> CCCO[O](34) + CCC1OC1C(159)` origin: H_Abstraction rxn: `CCCOO(58) + CCC1O[C]1C(181) <=> CCCO[O](34) + CCC1OC1C(159)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C1OC1C(183) <=> CCCO[O](34) + CCC1OC1C(159)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C1OC1CC(184) <=> CCCO[O](34) + CCC1OC1C(159)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC1OC1C(185) <=> CCCO[O](34) + CCC1OC1C(159)` origin: H_Abstraction rxn: `CCCO[O](34) + CC=CCC(16) <=> CCCOO(58) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC=CC(194) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C=CCC(78) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + CC=[C]CC(196) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(58) + C[C]=CCC(197) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCCC(C)OO(59) <=> CCC1OC1C(159) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCC(C)OO(59) <=> CCC1OC1C(159) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(159) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(159) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(159) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(78) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1OC1C(159) + [CH2]CCCC(12) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(159) + [CH2]CCCC(12) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(159) + [CH2]CCCC(12) <=> C[CH]C1OC1C(183) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(159) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(159) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(78) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(53) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(53) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(159)` origin: Disproportionation rxn: `C=CC[CH]C(76) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(76) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CCC1OC1C(159) <=> O(40) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(159) <=> O(40) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(159) <=> O(40) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(159) <=> O(40) + [CH2]C1OC1CC(184)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(159) <=> O(40) + [CH2]CC1OC1C(185)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(78)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(196)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(197)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(102)` origin: R_Addition_MultipleBond rxn: `CC[C]1OC1C(179) + CCCCCOO(90) <=> CCC1OC1C(159) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCCCOO(90) <=> CCC1OC1C(159) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCCCOO(90) <=> CCC1OC1C(159) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCCCOO(90) <=> CCC1OC1C(159) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCCCOO(90) <=> CCC1OC1C(159) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(193) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C=CCC(78) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](92)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(65) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(86) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(86) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(85) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(85) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(96) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(96) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(88) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(88) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]COO(48) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(48) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(45) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(45) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(49) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(49) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(107)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `CCC1OC1C(159) + CCCC(C)[O](64) <=> CC[C]1OC1C(179) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(159) + CCCC(C)[O](64) <=> CCC1O[C]1C(181) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(159) + CCCC(C)[O](64) <=> C[CH]C1OC1C(183) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(159) + CCCC(C)[O](64) <=> [CH2]C1OC1CC(184) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(159) + CCCC(C)[O](64) <=> [CH2]CC1OC1C(185) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> C[CH]C=CC(193) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]CC=CC(194) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]C=CCC(78) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `C[CH]O(122) + CC[C]1OC1C(179) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]O(122) + CCC1O[C]1C(181) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C1OC1C(183) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C1OC1CC(184) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC1OC1C(185) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `CC[O](92) + CC[C]1OC1C(179) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `CC[O](92) + CCC1O[C]1C(181) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `CC[O](92) + C[CH]C1OC1C(183) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `CC[O](92) + [CH2]C1OC1CC(184) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `CC[O](92) + [CH2]CC1OC1C(185) <=> CC=O(61) + CCC1OC1C(159)` origin: Disproportionation rxn: `C=C[O](120) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](120) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C=CC(193) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC=CC(194) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C=CCC(78) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC=[C]CC(196) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[C]=CCC(197) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + C[CH]C=CC(193) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + [CH2]CC=CC(194) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + [CH2]C=CCC(78) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + CC=[C]CC(196) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](92) + C[C]=CCC(197) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(159) + C[CH]CC(C)OO(54) <=> CC[C]1OC1C(179) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(159) + C[CH]CC(C)OO(54) <=> CCC1O[C]1C(181) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(159) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(159) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(159) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(54) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(54) <=> [CH2]C=CCC(78) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(159) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(159) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(159) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(159) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(159) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(193) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(78) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1OC1C(159) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(179) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC1OC1C(159) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(181) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(21) <=> CCC1OC1C(159) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(21) <=> CCC1OC1C(159) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(21) <=> CCC1OC1C(159) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(155) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(156) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(78) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCC1OC1C(159) + CC[CH]C(C)OO(52) <=> CC[C]1OC1C(179) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(159) + CC[CH]C(C)OO(52) <=> CCC1O[C]1C(181) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(159) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(159) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(159) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(155) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(156) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(52) <=> C[CH]C=CC(193) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(52) <=> [CH2]C=CCC(78) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(159)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(188) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(188) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(78) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71)` origin: Peroxyl_Disproportionation rxn: `OOO(113) + CCCOO(58) <=> [O]O(13) + O(40) + CCCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1042 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[OH](26) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(151)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(151)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](21) <=> C=CCC(C)O(151) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](20) <=> C=CCC(C)O(151) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(151) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(151) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(151) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(158) + C=CCC(C)O(151)` origin: Disproportionation rxn: `C=CCC(C)O(151) <=> CC=O(126) + C=CC(19)` origin: Retroene rxn: `CCCO[O](155) + [CH2]CCC(C)O(132) <=> CCCOO(163) + C=CCC(C)O(151)` origin: Disproportionation rxn: `[OH](26) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(151)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](21) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](20) <=> CCC=O(179) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(204) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(158)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(163)` origin: Disproportionation rxn: `[C-]#[O+](105) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(106) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(107) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(108) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(109) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(110)` origin: Korcek_step1 rxn: `[OH](26) + CC(=O)CC(C)[O](111) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(112) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](113) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(52) + C=C(C)[O](114) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(115) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(117) + [CH2]C(C)OO(55) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(119) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(120) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(121) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(123) + C=C(C)O(122)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](113) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(119) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(121) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](113) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(118) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(119) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(121)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](113) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](21) <=> CC([O])=CC(C)OO(118) + CCCC(C)OO(25)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCCC(C)OO(25) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](113) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](20) <=> CC([O])=CC(C)OO(118) + CCC(CC)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(25) <=> O(42) + CC(=O)CC(C)[O](111) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(25) <=> O(42) + CC(=O)CC(C)O[O](113) + CCCC(C)[O](41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](21) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCCC(C)O[O](21) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(25)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(24) <=> O(42) + CC(=O)CC(C)[O](111) + CCC(CC)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(24) <=> O(42) + CC(=O)CC(C)O[O](113) + CCC([O])CC(44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC(CC)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC[C](CC)OO(58) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC[C](CC)OO(58) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(118) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](113) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(119) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(121) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](113) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(119) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(121) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](113)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(116)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(118)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(119)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(121)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(104)` origin: R_Addition_MultipleBond rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](111) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](113) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](113) + CCCC(C)OO(25)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(116) + CCCC(C)OO(25)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(118) + CCCC(C)OO(25)` origin: H_Abstraction rxn: `[CH2]C(CDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](35) spc: CC[CH]C(C)OO(52) spc: CCOO(72) spc: C[CH]OCCC(126) spc: CCC1OC1C(159) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(151) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(204) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](35) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](35) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](18) <=> CCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](35) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](35) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](35) <=> [OH](22) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](35) <=> oxygen(1) + O(40) + CC=O(61)` origin: Peroxyl_Termination rxn: `CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(126)` origin: R_Addition_MultipleBond rxn: `CCOO(72) + C[CH]CC(C)OO(54) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C(CC)OO(31) <=> CCCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(31) <=> CCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(37) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(52) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(58) + CC[CH]C(C)OO(52) <=> CCCO[O](34) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(52) <=> CCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(52) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(52) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) <=> C[CH]CC(C)OO(54)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(52) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(159)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](22) + CCC1OC1C(159)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](34) + C[CH]CCC(11) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](34) + CC[CH]CC(7) <=> CCCOO(58) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(54) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(52)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:39 Current: Execution time (DD:HH:MM:SS): 00:00:00:42 Reference: Memory used: 2685.76 MB Current: Memory used: 2700.12 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:02 Current: Execution time (DD:HH:MM:SS): 00:00:03:04 Reference: Memory used: 3586.51 MB Current: Memory used: 3577.32 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:45 Reference: Memory used: 2868.32 MB Current: Memory used: 2865.94 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:07 Reference: Memory used: 2766.99 MB Current: Memory used: 2770.93 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Failed Edge Comparison ❌ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅ Non-identical thermo! ❌ original: `C1=CC2C=CC=1C=C2` tested: `C1=CC2C=CC=1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 129.39| 79.85| 22.98| 30.09| 36.61| 42.21| 50.22| 55.39| 65.95| | 164.90| 80.93| 22.21| 28.97| 35.25| 40.69| 48.70| 53.97| 64.36| thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene) thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene) Non-identical kinetics! ❌ original: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 4.24| 4.69| 5.05| 5.33| 5.79| 6.14| 6.78| 7.23| |k(T): | -3.00| -0.74| 0.70| 1.71| 3.07| 3.97| 5.33| 6.15| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 5.77| 5.83| 5.88| 5.92| 5.97| 6.02| 6.10| 6.16| |k(T): | -7.44| -4.08| -2.05| -0.69| 1.02| 2.06| 3.46| 4.18| kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 4.06| 4.76| 5.18| 5.46| 5.81| 6.02| 6.30| 6.44| |k(T): | -7.17| -3.66| -1.56| -0.16| 1.60| 2.65| 4.05| 4.75| kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.30| -2.46| -0.68| 0.57| 2.21| 3.28| 4.87| 5.80| |k(T): | -31.23| -21.91| -16.23| -12.40| -7.51| -4.50| -0.31| 1.91| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.38| 0.48| 1.67| 2.52| 3.68| 4.45| 5.66| 6.39| |k(T): | -27.24| -18.91| -13.84| -10.40| -6.02| -3.30| 0.48| 2.51| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.49| 0.99| 1.87| 2.46| 3.19| 3.64| 4.23| 4.52| |k(T): | -11.95| -7.61| -5.01| -3.27| -1.10| 0.20| 1.93| 2.80| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.66| 0.85| 1.76| 2.37| 3.13| 3.58| 4.19| 4.49| |k(T): | -12.28| -7.86| -5.21| -3.44| -1.23| 0.10| 1.87| 2.75| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.51| -1.87| -0.20| 0.96| 2.51| 3.52| 5.03| 5.92| |k(T): | -30.44| -21.32| -15.76| -12.01| -7.22| -4.26| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.18| -3.12| -1.20| 0.13| 1.88| 3.01| 4.70| 5.67| |k(T): | -32.11| -22.57| -16.76| -12.84| -7.84| -4.76| -0.49| 1.78| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.04| -4.52| -2.32| -0.81| 1.18| 2.46| 4.32| 5.39| |k(T): | -33.97| -23.97| -17.88| -13.77| -8.54| -5.32| -0.86| 1.50| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.96| 4.60| 5.07| 5.43| 5.98| 6.39| 7.11| 7.60| |k(T): | -19.49| -12.98| -9.00| -6.29| -2.81| -0.64| 2.42| 4.08| kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")` kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:07 Current: Execution time (DD:HH:MM:SS): 00:00:02:21 Reference: Memory used: 2891.71 MB Current: Memory used: 2891.32 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(60) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(42) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](30) <=> CCO[O](29) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(36) <=> CCOO(34) + CCCO[O](31)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(73) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(69)` origin: Peroxyl_Termination rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(35) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(36) + CCCCCOO(105) <=> O(62) + CCCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](31) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](31) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(73) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](37) <=> C[CH]CCCOO(60)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(60) <=> oxygen(1) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(42) <=> C[CH]CCCOO(60) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(42)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(42) <=> C[CH]CCCOO(60) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(60) <=> CC=CCC(16) + CCCCCOO(42)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(60) <=> CC=CCC(16) + CCCCCOO(42)` origin: Disproportionation rxn: `C[CH]CCCOO(60) + CCCCCOO(42) <=> CCCCCO[O](37) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(42)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(60) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(38)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCCOO(60) <=> [O]O(13) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(60) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> CCCCCO[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CCCCCOO(42) <=> C[CH]CCCOO(60) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(42) <=> C[CH]CCCOO(60) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(42) <=> O(40) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](39) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)OO(38) <=> CCC(170) + CCC(CC)O[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(42) <=> CCC(170) + CCCCCO[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(42) <=> CCC(170) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170)` origin: H_Abstraction rxn: `[OH](22) + CCC(170) <=> O(40) + [CH2]CC(5)` origin: H_Abstraction rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](37) <=> C=CC(18) + CCCCCOO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](35) <=> C=CC(18) + CCC(CC)OO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(60) <=> C=CC(18) + CCCCCOO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170)` origin: Disproportionation rxn: `CCCO[O](167) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](167) <=> oxygen(1) + [OH](22) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](39)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCO[O](167) <=> oxygen(1) + CCC[O](188) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCOO(174) + C[CH]CCCOO(60) <=> CCCO[O](167) + CCCCCOO(42)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(174) + CC(C[CH]COO)OO(118) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](167) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(174) <=> CCCO[O](167) + CCC(170)` origin: H_Abstraction rxn: `[OH](22) + CCC[O](188) <=> CCCOO(174)` origin: R_Recombination rxn: `CCCOO(174) + CCC(CC)OO(38) <=> O(40) + CCC[O](188) + CCC(CC)O[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCC(C)OO(24) <=> O(40) + CCC[O](188) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCCCOO(42) <=> O(40) + CCC[O](188) + CCCCCO[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCCCCOO(42) <=> CCCOO(174) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](188) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](188) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(174) <=> [O]O(13) + O(40) + CCC[O](188)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCC(170) <=> [CH2]CC(5) + CCCOO(174)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `CCCOO(174) + CCCOO(174) <=> O(40) + CCC[O](188) + CCCO[O](167)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1613 reactions. Test model has 1593 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](68) spc: CCOOO[O](81) spc: CCOOOO(84) spc: CCO(87) spc: CCOOOOCC(90) spc: CCCOOOOCC(91) spc: CCOO[O](92) spc: [CH2]CC=C(112) spc: C=CC[CH]C(113) spc: C=[C]CCC(116) spc: [CH]=CCCC(117) spc: [CH]CCCC(118) spc: COO(135) spc: CCCC[CH]O(154) spc: CCC[CH]CO(155) spc: CC[CH]CCO(156) spc: C[CH]CCCO(157) spc: [CH2]CCCCO(158) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=C[O](187) spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)O[O](195) spc: CCCCC(O)O[O](196) spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(103) spc: CC1CCCO1(104) spc: CC=CCCOO(105) spc: C=CCCCOO(106) spc: CC(O)CCC[O](107) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(123) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(160) spc: C=CCC(C)O(163) spc: [CH2]C(C)O(164) spc: CC(O)CCCO[O](166) spc: C=[C]C(184) spc: C[C]C(185) spc: [CH]CC(186) spc: CC(C)O[O](191) spc: CC(C)O(193) spc: CC1COC1C(196) spc: C=COC(C)C(197) spc: C=CCOCC(199) spc: CCCOOO(201) spc: CC[CH]O(205) spc: [CH2]CCO(207) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 660 reactions that the tested model does not have. ❌ rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(42) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](30) <=> CCO[O](29) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(36) <=> CCOO(34) + CCCO[O](31)` origin: H_Abstraction rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `CCO[O](29) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(73) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `[H](8) + C=C(26) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(32) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(32) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(26)` origin: Disproportionation rxn: `oxygen(1) + CC(32) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(32)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(32) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(33)` origin: Disproportionation rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(32) + C[CH]C=CC(48) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC=CC(49) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]C=CCC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + CC=[C]CC(52)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + C[C]=CCC(53)` origin: H_Abstraction rxn: `[CH2](3) + CO[O](68) <=> CCO[O](29)` origin: 1,2_Insertion_carbene rxn: `CCO[O](29) <=> [O]O(13) + C=C(26)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](29) <=> [CH2]COO(70)` origin: intra_H_migration rxn: `CCCO[O](31) <=> [OH](22) + CCC=O(71)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](29) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + [OH](22) + CC[O](83)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](29) <=> CCOOOO(84)` origin: R_Recombination rxn: `CC(32) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CCC[C](C)OO(78)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CC[CH]C(C)OO(40)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CC(32) + [CH2]C(CCC)OO(41) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCC(C)OO(43) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](29) + CC=CCC(16) <=> CCOO(34) + C[CH]C=CC(48)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CC=CC(49) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]C=CCC(51) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + CC=[C]CC(52) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + C[C]=CCC(53) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCO[O](29) + CCC(CC)O[O](30) <=> oxygen(1) + CC[O](83) + CCC([O])CC(64)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCC(CC)O[O](30) <=> oxygen(1) + CCO(87) + CCC(=O)CC(56)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCC(CC)O[O](30) <=> oxygen(1) + CC=O(69) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC[O](83) + CC[O](83)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC=O(69) + CCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCO[O](29) <=> CCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](29) + CCCO[O](31) <=> oxygen(1) + CC[O](83) + CCC[O](85)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCCO[O](31) <=> oxygen(1) + CC=O(69) + CCCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCO[O](31) <=> oxygen(1) + CCO(87) + CCC=O(71)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCO[O](31) <=> CCCOOOOCC(91)` origin: R_Recombination rxn: `CCOO(34) + CCC[C](C)OO(78) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CC[CH]C(C)OO(40) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]C(CCC)OO(41) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCC(C)OO(43) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO[O](92) + CCC(CC)OO[O](67) <=> oxygen(1) + CCO[O](29) + CCC(CC)O[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCOO[O](92) <=> oxygen(1) + CCO[O](29) + CCO[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCCOO[O](93) <=> oxygen(1) + CCO[O](29) + CCCO[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO(34) + CC[C](CC)OO(101) <=> CCO[O](29) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]C(CC)OO(57) <=> CCO[O](29) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CC(CC)OO(58) <=> CCO[O](29) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(27) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(27) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(111) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(112) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(113) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(114) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(51) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(115) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(116) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(26) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(55) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(118) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(113) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(51) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(115) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(116) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(117)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(113) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(51) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(115) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(116) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(117) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(41)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(107)` origin: R_Addition_MultipleBond rxn: `CC(32) + CCC(CC)O[O](30) <=> C[CH2](6) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(35) <=> CC(32) + CC[C](CC)OO(101)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(35) <=> CC(32) + C[CH]C(CC)OO(57)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC(CC)OO(58) <=> C[CH2](6) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `C[CH]C=CC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(53) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(53) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(116) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CC[O](83) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CC=O(69) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CCO(87) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCOO(34) + C=CC[CH]C(113) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](29) + C=CCCC(17) <=> CCOO(34) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCC=C(115) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + C=[C]CCC(116) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + [CH]=CCCC(117) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(36) + C=CC[CH]C(113) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](31) + C=CCCC(17) <=> CCCOO(36) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]CCC=C(115) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(36) + C=[C]CCC(116) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(36) + [CH]=CCCC(117) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(57) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(57) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(58) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(58) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(51) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(113) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(116) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(116) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(117) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(51) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCOO[O](92) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](29) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(135) <=> CCOO(34)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](83) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + CCO[O](29) <=> CCOO(34)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(132) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(76) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(70) <=> CCOO(34)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(76) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(70) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(34) <=> OO(21) + C[CH]OO(76)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(34) <=> OO(21) + [CH2]COO(70)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(51) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(70) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(76) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(70) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](30) <=> [CH2]C=CCC(51) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C[CH]OO(76) + CCCOO(36) <=> CCOO(34) + CCCO[O](31)` origin: H_Abstraction rxn: `[CH2]COO(70) + CCCOO(36) <=> CCOO(34) + CCCO[O](31)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CC[O](83) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCC(CC)OO(35) <=> O(62) + CC[O](83) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCC(CC)OO(35) <=> O(62) + CCO[O](29) + CCC([O])CC(64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCCC(12) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]OO(76) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(70) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(70) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CC[O](83) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCOO(34) <=> O(62) + CC[O](83) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](29) + CC([O])CC(C)OO(129)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](83) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(113) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(113) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(42) <=> [CH2]C=CCC(51) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(113) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `OO(21) + CCOO(34) <=> [O]O(13) + O(62) + CC[O](83)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(106) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `C=O(153) + [CH2]CCC(9) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CC[CH]CCO(156) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CCCCC[O](127) <=> [CH2]CCCCO(158)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> CCCCCOOO(160)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(49) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(52) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(53) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(42) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(41) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> CCC(CC)O[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> C[CH]C(CC)OO(57) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> [CH2]CC(CC)OO(58) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> C=CC[CH]C(113) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]C=CCC(51) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]CCC=C(115) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(113) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(115) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(113)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(115)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(116)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(117)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(150)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(155)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(108) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(107) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(109) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(123) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(124) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCCC=O(106) + CCCC(C)O(143)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCC(C)=O(39) + CCCCCO(130)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)[O](61) <=> O(62) + CCCC(C)=O(39)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + C=CC[CH]C(113)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCC=C(115) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + C=[C]CCC(116) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + [CH]=CCCC(117) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](127) <=> CCC(33) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CC=CC(C)OO(97) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> C=CCC(C)OO(98) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(72) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(72) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=CC[CH]C(113) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + C=CC[CH]C(113) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(51) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH2]C=CCC(51) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(115) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH2]CCC=C(115) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(116) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + C=[C]CCC(116) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(117) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH]=CCCC(117) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `[CH2]CCOO(73) + CC(CC(C)OO)OO(126) <=> CCCOO(36) + C[C](CC(C)OO)OO(138)` origin: H_Abstraction rxn: `[CH2]CCOO(73) + CC(CC(C)OO)OO(126) <=> CCCOO(36) + CC([CH]C(C)OO)OO(123)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]C(CC(C)OO)OO(124) <=> [CH2]CCOO(73) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](127) <=> CCCO[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](127) <=> C[CH]COO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](127) <=> CC[CH]OO(100) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](127) <=> [CH2]CCOO(73) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCOO[O](93) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](31) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(106)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(181) <=> CCCCC=O(106)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(182) <=> CCCCC=O(106)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(106)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(184) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(186) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](187) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(189) <=> CCCCC=O(106)` origin: R_Recombination rxn: `CCCCC=O(106) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `[CH2]C(C)CCO(190) <=> C[CH]CCCO(157)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(113) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `C=C(26) + C[CH]CO(191) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(192) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(193) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(156) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCCCO(158) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `C[CH]CCCO(157) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + CC=CCCO(192)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + C=CCCCO(193)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `CC[CH]CC(7) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + CCCC[CH]O(154) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(106)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(106) <=> CCCC[CH]OOO(197)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(106) <=> CCCCC([O])OO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + CC=CCCO(192)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + C=CCCCO(193)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(157) <=> CC(CCCO)OO(199)` origin: R_Recombination rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CC[CH]CC=O(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + C[CH]CCC=O(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(106)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(33) + CCCC[C]=O(189)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]C=CC(48) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]C=CC(48) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(52) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(53) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(53) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> C[CH]C=CC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(49) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[C]=CCC(53) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCC(CC)O[O](30) <=> CCCC=C[O](187) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)O[O](30) <=> CC=CCCO(192) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)O[O](30) <=> C=CCCCO(193) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCOO(36) + CC[CH]CC=O(184) <=> CCCO[O](31) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(36) + C[CH]CCC=O(186) <=> CCCO[O](31) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCO[O](31) + CCCCC=O(106) <=> CCCOO(36) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]CCCC=O(188) <=> CCCO[O](31) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(36) + CCCC[C]=O(189) <=> CCCO[O](31) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[C](C)OO(78) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[C](C)OO(78) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(40) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(42) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(41) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC[C]=O(189) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]C(CC)OO(57) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]C(CC)OO(57) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CC(CC)OO(58) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CC(CC)OO(58) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)OO(35) <=> CCC(CC)O[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)OO(35) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(57) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(58) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCCO[O](104) <=> CCCC=C[O](187) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(192) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(193) + CCCCCOO(105)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(116) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(116) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(157) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCC[CH]OO(134) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC[CH]OO(134) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(108) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(107) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(109) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(134) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(110) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(123) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(124) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCO[O](31) + CCCC[CH]O(154) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(72) + CCCC[CH]O(154) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(72) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCC[CH]O(154) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCOO(73) + CCCC[CH]O(154) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCOO(36) + C[CH]CCCO(157) <=> CCCO[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(72) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH2]CCOO(73) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(154) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(157) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CC[CH]CC=O(184) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> C[CH]CCC=O(186) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> [CH2]CCCC=O(188) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(154) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](127) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(154) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](127) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](187) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + CC[CH]CC=O(184) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + C[CH]CCC=O(186) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + CCCC=C[O](187) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + [CH2]CCCC=O(188) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](83) + CCCC[C]=O(189) <=> CC=O(69) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=O(69) + C[CH]CCCO(157) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + C[CH]CCCO(157) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(154) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC=O(106) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC=O(106) + CCC(CC)OO(35)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(106) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `CCCOO[O](93) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(36) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(106)` origin: Peroxyl_Termination The tested model has 640 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(60) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(38)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(42)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(60) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(4Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(60) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(42) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](30) <=> CCO[O](29) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + CCCOO(36) <=> CCOO(34) + CCCO[O](31)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(73) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(69)` origin: Peroxyl_Termination rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(35) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(36) + CCCCCOO(105) <=> O(62) + CCCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](31) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](31) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(73) + CCCCC[O](127) <=> CCCOO(36) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:23 Current: Execution time (DD:HH:MM:SS): 00:00:01:25 Reference: Memory used: 2891.90 MB Current: Memory used: 2889.15 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:21 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 2787.79 MB Current: Memory used: 2747.17 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:53 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2866.84 MB Current: Memory used: 2858.71 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:34 Current: Execution time (DD:HH:MM:SS): 00:00:00:36 Reference: Memory used: 2956.32 MB Current: Memory used: 2882.45 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:21 Current: Execution time (DD:HH:MM:SS): 00:00:02:21 Reference: Memory used: 3432.39 MB Current: Memory used: 3410.66 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:32 Current: Execution time (DD:HH:MM:SS): 00:00:06:10 Reference: Memory used: 3342.93 MB Current: Memory used: 3409.76 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 35 species. Test model has 37 species. ❌ Original model has 212 reactions. Test model has 202 reactions. ❌ The original model has 6 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(29) spc: CCO[O](36) spc: CC[CH]C(C)OO(46) spc: CCOO(73) spc: CCC1OC1C(116) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(152) spc: CCC(158) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(204) The original model has 82 reactions that the tested model does not have. ❌ rxn: `CCO[O](36) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(29) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(29) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(29) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(29) + CCCCCOO(91) <=> CCCCCO[O](72) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(91) <=> CCCCCO[O](72) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [OH](22) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(62)` origin: Peroxyl_Termination rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](72) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](72) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(29) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](126) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](126) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(132) <=> CC(CC(C)OO)O[O](126) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(132) <=> CC(CC(C)OO)O[O](126) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 72 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](44) <=> [CH2]CCC(C)O(132)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(37) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + pentane(2) <=> CCC(158) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(158) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(158) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(158) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(158)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(27) <=> CCC(158) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> CCC(158) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(158) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(158) + C[CH]CC(C)OO(37)` origin: H_Abstraction rxn: `OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(158)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(78) <=> CCC(158) + CCCCCO[O](61)` origin: H_Abstraction rxn: `[OH](25) + CCC(158) <=> O(42) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(158) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(158)` origin: Disproportionation rxn: `CCCO[O](154) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(162)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(162) <=> CCCO[O](154) + CCC(158)` origin: H_Abstraction rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(37) <=> C=CCC(C)O(152) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(158) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(126) + C=CC(18)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(162) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](44)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `[OH](25) + CCC[O](179) <=> CCCOO(162)` origin: R_Recombination rxn: `CCCOO(162) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(162) <=> [O]O(13) + O(42) + CCC[O](179)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CCCOO(162) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCCOO(162) <=> O(42) + CCC[O](179) + CCCO[O](154)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(18)` origin: R_Addition_MultipleBond rxn: `C=O(204) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(37) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(158)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(162)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 197 species. Test model has 248 species. ❌ Original model has 1421 reactions. Test model has 2057 reactions. ❌ The original model has 38 species that the tested model does not have. ❌ spc: CCOOO[O](71) spc: COO(97) spc: CC[CH]COO(113) spc: C[CH]C(C)OO(114) spc: CCC(C)C=O(115) spc: CCC1OC1C(116) spc: CCC=C(C)OO(117) spc: CCC=COO(118) spc: C=CC(C)OO(119) spc: CCC(O)C(C)[O](120) spc: CC=C(CC)OO(121) spc: C=CC(CC)OO(122) spc: CC=COO(123) spc: CCC([O])C(C)O(124) spc: CCC(O[O])C(C)OO(127) spc: CCC(OO)C(C)O[O](128) spc: CC=CC(166) spc: C=CC(C)C(167) spc: [CH2]C=CC(168) spc: C[CH]C=CC(170) spc: [CH]=CCC(172) spc: CC=[C]CC(173) spc: C[C]=CCC(174) spc: CC[C]CC(175) spc: [CH]C(176) spc: O-2(177) spc: CCC1CO1(178) spc: CC1OC1C(179) spc: CC1[CH]O1(180) spc: CC[C]1OC1C(181) spc: CCC1[CH]O1(182) spc: CCC1O[C]1C(183) spc: [CH2]C1OC1C(184) spc: C[CH]C1OC1C(185) spc: [CH2]C1OC1CC(186) spc: [CH2]CC1OC1C(187) spc: C[CH]C(CC)OOO(192) spc: CC[CH]C(C)OOO(193) The tested model has 89 species that the original model does not have. ❌ spc: CC(=O)CCOO(106) spc: C=C(C)OC(C)OO(107) spc: CC(O)=CC(C)OO(108) spc: C=C(O)CC(C)OO(109) spc: CC1CC(C)(O)OO1(110) spc: CC(=O)CC(C)[O](111) spc: C[CH]CC(C)=O(112) spc: CC(=O)CC(C)O[O](113) spc: C=C(C)[O](114) spc: CC(=O)C[CH]OO(115) spc: C[C](CC(C)=O)OO(116) spc: CC([O])=CC(C)OO(118) spc: [CH2]C(CC(C)=O)OO(119) spc: CC(C[C]=O)OO(120) spc: C=C([O])CC(C)OO(121) spc: C=C(C)O(122) spc: C=COO(123) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(149) spc: [CH2]CO(151) spc: C=CCC(C)O(152) spc: [CH2]C(C)O(153) spc: CC(O)CCCO[O](155) spc: CC(O)CCCOO(163) spc: CC([O])O(164) spc: C=[C]C(171) spc: C[C]C(173) spc: [CH]CC(174) spc: CC(C)O[O](178) spc: CC(C)O(182) spc: CC1COC1C(183) spc: C=COC(C)C(184) spc: C=COCCC(185) spc: C=CCOCC(186) spc: C=CCCO(192) spc: C=CC=CC(193) spc: C=CCC=C(194) spc: C=CCC(C)[O](195) spc: C=CC[CH]O(196) spc: C=CC[C](C)O(197) spc: C=C[CH]C(C)O(198) spc: [CH2]C(O)CC=C(199) spc: C=[C]CC(C)O(200) spc: [CH]=CCC(C)O(201) spc: C[C]CC(C)O(202) spc: [CH]CCC(C)O(203) spc: C=O(204) spc: CC[CH]O(205) spc: C[CH]CO(206) spc: [CH2]CCO(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: [H][H](212) spc: C=COC(213) spc: CC=CO(214) spc: CC=C[O](215) spc: [CH2]CC=O(216) spc: CC[C]=O(217) spc: [CH2]O(218) spc: C[O](219) spc: [O]OCO(220) spc: [CH2]OOO(221) spc: [O]COO(222) spc: CCC(O)O[O](223) spc: CC[CH]OOO(224) spc: CCC([O])OO(225) spc: CC1COO1(226) spc: C=COOC(227) spc: C=COCO(228) spc: C[CH]OCC(229) spc: CCC1OOC1C(230) spc: C=COOCCC(231) spc: C=COC(O)CC(232) spc: CC=COOCC(233) spc: CC=COC(C)O(234) spc: CC1CCO1(235) spc: CC1COC1(236) spc: C=CCOC(237) spc: CCCOOCC(238) spc: C1COO1(239) spc: [CH2]OCC(240) spc: CCC1COO1(241) spc: CC=COOC(242) spc: CC=COCO(243) spc: CC[CH]OCC(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 448 reactions that the tested model does not have. ❌ rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [OH](22) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(29) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](18)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](35) <=> [OH](22) + CCC=O(50)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](61) <=> CCO[O](36)` origin: 1,2_Insertion_carbene rxn: `CCO[O](36) <=> [O]O(13) + C=C(31)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](36) <=> [CH2]COO(63)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](36) <=> CCOOO[O](71)` origin: R_Recombination rxn: `CCOO(73) + CC[C](CC)OO(55) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CC(CC)OO(30) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCC[C](C)OO(68) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]C(CCC)OO(47) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCC(C)OO(49) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + [OH](22) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(97) <=> CCOO(73)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](98) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + CCO[O](36) <=> CCOO(73)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(93) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(66) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(63) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(66) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(63) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)OO(21) <=> O(40) + CC[O](98) + CCC(CC)O[O](18)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCC(CC)OO(21) <=> O(40) + CCO[O](36) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCC(C)OO(59) <=> O(40) + CC[O](98) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCCCOO(91) <=> O(40) + CC[O](98) + CCCCCO[O](72)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCCCOO(91) <=> O(40) + CCO[O](36) + CCCCC[O](94)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CC[CH]COO(113) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(114) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(46) <=> [OH](22) + CCC(C)C=O(115)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(108) <=> CC[CH]C(C)OO(46)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(117) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(110) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(118) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(119) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCC[C](C)OO(68)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(47) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(49) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) <=> CCC(O)C(C)[O](120)` origin: intra_OH_migration rxn: `[CH2](3) + C[CH]C(C)OO(114) <=> C[CH]C(CC)OO(29)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(114) <=> C[CH]C(CC)OO(29)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(29) <=> [OH](22) + CCC(C)C=O(115)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(121) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(122) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(123) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(29) <=> CC[C](CC)OO(55)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(30) <=> C[CH]C(CC)OO(29)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(30) <=> C[CH]C(CC)OO(29)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(29) <=> CCC([O])C(C)O(124)` origin: intra_OH_migration rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCC=C(C)OO(117)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CC=CC(C)OO(110)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> CCC(O[O])C(C)OO(127)` origin: R_Recombination rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> [O]O(13) + CC=C(CC)OO(121)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> [O]O(13) + C=CC(CC)OO(122)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> CCC(OO)C(C)O[O](128)` origin: R_Recombination rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(117) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(110) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(121) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(122) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(117) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(110) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(121) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(122) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(110)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(111)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(117) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(110) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(121) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(122) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(117) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(110) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(121) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(122) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> CC[C](CC)OO(55) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(30) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(21) <=> CC[C](CC)OO(55) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(30) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCC[C](C)OO(68) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCC[C](C)OO(68) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(110) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(111) + pentane(2)` origin: Disproportionation rxn: `CCCCCO[O](72) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(117) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](72) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(110) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](72) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(121) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](72) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(122) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]OO(66) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(63) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(66) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(63) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> C=CC[CH]C(82) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(84) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC=C(85) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=[C]CCC(86) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH]=CCCC(87) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(29) <=> C=CC[CH]C(82) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(84) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCC=C(85) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C=[C]CCC(86) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH]=CCCC(87) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](65) <=> CCCO[O](35) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](65) <=> C[CH]COO(51) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](65) <=> CC[CH]OO(54) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](65) <=> [CH2]CCOO(52) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(91) <=> CC[CH]CCOO(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC[CH]COO(76) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCCCOO(91)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(91) <=> CCCC[CH]OO(96) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCCOO(79) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCCCOO(91)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(91) <=> CC[CH]CCOO(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC[CH]COO(76) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCCCCOO(91)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(91) <=> C[CH]CCCOO(78) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(91) <=> CCCC[CH]OO(96) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCCOO(79) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCCCCOO(91)` origin: H_Abstraction rxn: `OO(20) + CCOO(73) <=> [O]O(13) + O(40) + CC[O](98)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCC(C)[O](65) <=> CCO[O](36) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)[O](65) <=> C[CH]OO(66) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)[O](65) <=> [CH2]COO(63) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(117) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(110) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(46) <=> CCCC(C)=O(45) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(121) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(122) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(29) <=> CCCC(C)=O(45) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[O]OO(24) + CCCC(C)OO[O](125) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `C[CH]COO(51) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CC[CH]OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCOO(52) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[CH]COO(51) + CCC(CC)OO(21) <=> CCCOO(60) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(29) <=> CC[CH]OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCOO(52) + CCC(CC)OO(21) <=> CCCOO(60) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC=O(62) + CC[CH]C(C)OO(46) <=> C=C[O](149) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(62) + CC[CH]C(C)OO(46) <=> C[C]=O(150) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(62) + C[CH]C(CC)OO(29) <=> C=C[O](149) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(62) + C[CH]C(CC)OO(29) <=> C[C]=O(150) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2](3) + CC=CC(166) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(166) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(167) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(168) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(169) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(170) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(171) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(172) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(84) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(173) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(174) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(175) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(88) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]C(176) + CCC=O(50) <=> CCC1OC1C(116)` origin: 1+2_Cycloaddition rxn: `O-2(177) + CC=CCC(16) <=> CCC1OC1C(116)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(178) <=> CCC1OC1C(116)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(179) <=> CCC1OC1C(116)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(179) <=> CCC1OC1C(116)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(180) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(181) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(182) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(183) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(184) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(185) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(186) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(187) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[O]O(13) + C[CH]C=CC(170) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(171) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(84) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(173) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(174) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC[C]1OC1C(181) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(183) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(185) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(186) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(187) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(170) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(84) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(173) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(174) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]CCC(11) <=> CC[C]1OC1C(181) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]CCC(11) <=> CCC1O[C]1C(183) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + pentane(2) <=> CCC1OC1C(116) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + pentane(2) <=> CCC1OC1C(116) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + pentane(2) <=> CCC1OC1C(116) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(170) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(84) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(173) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(174) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCC1OC1C(116) + CC[CH]CC(7) <=> CC[C]1OC1C(181) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(116) + CC[CH]CC(7) <=> CCC1O[C]1C(183) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + pentane(2) <=> CCC1OC1C(116) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + pentane(2) <=> CCC1OC1C(116) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + pentane(2) <=> CCC1OC1C(116) + CC[CH]CC(7)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(170) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(171) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(84) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(173) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(174) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH]C(CC)OOO(192) <=> [O]O(13) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(193) <=> [O]O(13) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(181) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(183) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(185) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(186) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(187) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(170) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C=CCC(84) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=[C]CC(173) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[C]=CCC(174) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC[C]1OC1C(181) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCC1O[C]1C(183) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(170)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC=CC(171) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(84)` origin: H_Abstraction rxn: `CCC(37) + CC=[C]CC(173) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(37) + C[C]=CCC(174) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(116) <=> CCC(37) + CC[C]1OC1C(181)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(116) <=> CCC(37) + CCC1O[C]1C(183)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(116) <=> CCC(37) + C[CH]C1OC1C(185)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C1OC1CC(186) <=> [CH2]CC(5) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC1OC1C(187) <=> [CH2]CC(5) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(170) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(84) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(173) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(174) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC[C]1OC1C(181) + CCCC(C)OO(59) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + CCCC(C)OO(59) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + CCCC(C)OO(59) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCCO[O](35) + CC=CCC(16) <=> CCCOO(60) + C[CH]C=CC(170)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]CC=CC(171) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]C=CCC(84) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + CC=[C]CC(173) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + C[C]=CCC(174) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + CC[C]1OC1C(181) <=> CCCO[O](35) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCCOO(60) + CCC1O[C]1C(183) <=> CCCO[O](35) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C1OC1C(185) <=> CCCO[O](35) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]C1OC1CC(186) <=> CCCO[O](35) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]CC1OC1C(187) <=> CCCO[O](35) + CCC1OC1C(116)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(68) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(68) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(170) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(84) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(173) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(174) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCC1OC1C(116) + [CH2]CCCC(12) <=> CC[C]1OC1C(181) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(116) + [CH2]CCCC(12) <=> CCC1O[C]1C(183) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(116) + [CH2]CCCC(12) <=> C[CH]C1OC1C(185) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + pentane(2) <=> CCC1OC1C(116) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + pentane(2) <=> CCC1OC1C(116) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](72) <=> C[CH]C=CC(170) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](72)` origin: H_Abstraction rxn: `[CH2]C=CCC(84) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](72)` origin: H_Abstraction rxn: `CC=[C]CC(173) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](72)` origin: H_Abstraction rxn: `C[C]=CCC(174) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](72)` origin: H_Abstraction rxn: `CC[C]1OC1C(181) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `CCC1O[C]1C(183) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `C=CC[CH]C(82) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(82) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(86) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(86) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(87) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(87) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(170) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(171) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(84) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(173) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(174) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(170) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(171) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(173) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(174) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `CCC1O[C]1C(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C1OC1C(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]C1OC1CC(186) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]CC1OC1C(187) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[C]1OC1C(181) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `CCC1O[C]1C(183) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C1OC1C(185) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]C1OC1CC(186) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]CC1OC1C(187) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]COO(51) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(51) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(54) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(54) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(52) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(52) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(77) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(77) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(76) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(76) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(78) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(78) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(96) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(96) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(79) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(79) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(129)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(170) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(84) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(173) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[C]=CCC(174) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(181) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(183) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(116) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + CCCC(C)OO(59) <=> CCC1OC1C(116) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + CCCC(C)OO(59) <=> CCC1OC1C(116) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(170) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(84) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(173) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[C]=CCC(174) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCC1OC1C(116) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(181) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(116) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(183) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(116) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + CCCC(C)OO(59) <=> CCC1OC1C(116) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + CCCC(C)OO(59) <=> CCC1OC1C(116) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(132) <=> C[C](CC(C)OO)OO(190) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(143) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(132)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(144) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(132)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(29) <=> C[CH]C=CC(170) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(84) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(173) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[C]=CCC(174) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]C(CC)OO(29) <=> CC[C]1OC1C(181) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]C(CC)OO(29) <=> CCC1O[C]1C(183) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + CCC(CC)OO(21) <=> CCC1OC1C(116) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + CCC(CC)OO(21) <=> CCC1OC1C(116) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + CCC(CC)OO(21) <=> CCC1OC1C(116) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(132) <=> C[C](CC(C)OO)OO(190) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(143) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(132)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(144) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(132)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](126) <=> C[CH]C=CC(170) + CC(CC(C)OO)OO(132)` origin: H_Abstraction rxn: `[CH2]CC=CC(171) + CC(CC(C)OO)OO(132) <=> CC=CCC(16) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `[CH2]C=CCC(84) + CC(CC(C)OO)OO(132) <=> CC=CCC(16) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `CC=[C]CC(173) + CC(CC(C)OO)OO(132) <=> CC=CCC(16) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `C[C]=CCC(174) + CC(CC(C)OO)OO(132) <=> CC=CCC(16) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `CC[C]1OC1C(181) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `CCC1O[C]1C(183) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `C[CH]C1OC1C(185) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(186) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(187) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `C=C[O](149) + C[CH]CCC(11) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](149) + CC[CH]CC(7) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(150) + C[CH]CCC(11) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(150) + CC[CH]CC(7) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + C[CH]C=CC(170) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + [CH2]CC=CC(171) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + [CH2]C=CCC(84) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + CC=[C]CC(173) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + C[C]=CCC(174) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + C[CH]C=CC(170) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + [CH2]CC=CC(171) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + [CH2]C=CCC(84) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + CC=[C]CC(173) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + C[C]=CCC(174) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + CC[C]1OC1C(181) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]O(151) + CCC1O[C]1C(183) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]O(151) + C[CH]C1OC1C(185) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]O(151) + [CH2]C1OC1CC(186) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]O(151) + [CH2]CC1OC1C(187) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](98) + CC[C]1OC1C(181) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](98) + CCC1O[C]1C(183) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](98) + C[CH]C1OC1C(185) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](98) + [CH2]C1OC1CC(186) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](98) + [CH2]CC1OC1C(187) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C=CC(170) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(170) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(171) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(171) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(84) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(84) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(173) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(173) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(174) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(174) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(181) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `CCC1O[C]1C(183) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C1OC1C(185) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]C1OC1CC(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]CC1OC1C(187) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[C]1OC1C(181) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `CCC1O[C]1C(183) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C1OC1C(185) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]C1OC1CC(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]CC1OC1C(187) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(190) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(143) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(144) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(190) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(143) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(144) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](135) <=> oxygen(1) + [O]O(13) + CCCCCO[O](72)` origin: Peroxyl_Disproportionation rxn: `OOO(136) + CCCOO(60) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(165) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1084 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(37) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> CCC(158) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(37) <=> C=CCC(C)O(152) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(158) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(126) + C=CC(18)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(162) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=O(204) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(37) <=> CCC=O(180) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(158)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(162)` origin: Disproportionation rxn: `[C-]#[O+](105) + CCC(C)OO(50) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(106) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(107) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(108) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(109) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(110)` origin: Korcek_step1 rxn: `[OH](25) + CC(=O)CC(C)[O](111) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(112) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](113) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(56) + C=C(C)[O](114) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(115) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(117) + [CH2]C(C)OO(59) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(119) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(120) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(121) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(123) + C=C(C)O(122)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](113) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(119) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(121) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](113) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(118) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(119) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(121)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](113) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(118) + CCC(CC)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](113) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(118) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](111) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](113) + CCC([O])CC(41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(52) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(52) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(116) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(121) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](111) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](113) + CCCC(C)[O](44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(58) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(58) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(36) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(36) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + C[C](CC(C)OO)OO(104)` origin: H_Abstraction rxn: `[OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC([CH]C(C)OO)OO(96)` origin: H_Abstraction rxn: `[OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + [CH2]C(CC(C)OO)OO(97)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](113)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(116)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(118)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(119)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(121)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(104)` origin: R_Addition_MultipleBond rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `C=CC[CH]C(64) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(64) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](113) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(119) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(121) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](113) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(119) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(121) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(118) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](111)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [OH](25) + O(42) + CC(=O)CC(C)O[O](113)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[O]O(13) + CC([O])CC(C)OO(99) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](111) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](113) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(76) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(76) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + CC(CC(C)OO)O[O](91) <=> CC=CC(C)OO(88) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)OO(89) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> CC(=O)CC(C)O[O](113) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> C[C](CC(C)=O)OO(116) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> CC([O])=CC(C)OO(118) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> C=C([O])CC(C)OO(121) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](113) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(116) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `CC([O])=CC(C)OO(118) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(119) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(121) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `CCCC(C)[O](44) + CC(CC(C)OO)O[O](91) <=> CCCC(C)=O(34) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[OH](25) + C[C](O)CC(C)OO(133) <=> O(42) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[OH](25) + CC([O])CC(C)OO(99) <=> O(42) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)[O](111) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)O[O](113) + CC([O])CC(C)OO(99)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[C](O)CC(C)OO(133) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + C[C](CC(C)OO)OO(104) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + C[C](CC(C)OO)OO(104) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CCCC(C)[O](44) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CCCC(C)[O](44) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(104) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CCCC(C)[O](44) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CCCC(C)[O](44) + CC(CC(C)OO)OO(98) <=> [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)[O](111) + CC(=O)CC(C)O[O](113)` origin: Bimolec_HydrDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 35 species. Test model has 37 species. ❌ Original model has 212 reactions. Test model has 202 reactions. ❌ The original model has 6 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(29) spc: CCO[O](36) spc: CC[CH]C(C)OO(46) spc: CCOO(73) spc: CCC1OC1C(116) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(152) spc: CCC(158) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(204) The original model has 82 reactions that the tested model does not have. ❌ rxn: `CCO[O](36) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(29) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(29) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(29) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(29) + CCCCCOO(91) <=> CCCCCO[O](72) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(91) <=> CCCCCO[O](72) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [OH](22) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(62)` origin: Peroxyl_Termination rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](72) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](72) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(29) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](126) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](126) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(132) <=> CC(CC(C)OO)O[O](126) + CCC(CC)OO(21)` origin: H_Abstraction
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:39 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 2718.11 MB Current: Memory used: 2681.21 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:02 Current: Execution time (DD:HH:MM:SS): 00:00:03:02 Reference: Memory used: 3596.66 MB Current: Memory used: 3574.82 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2860.83 MB Current: Memory used: 2858.07 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:07 Reference: Memory used: 2770.24 MB Current: Memory used: 2768.61 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Failed Edge Comparison ❌ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅ Non-identical thermo! ❌ original: `C=CC1C=CC2=CC1C=C2` tested: `C=CC1C=CC2=CC1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 83.22| 84.16| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| | 83.22| 82.78| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene) Non-identical thermo! ❌ original: `C1=CC2C=CC=1C=C2` tested: `C1=CC2C=CC=1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 164.90| 80.93| 22.21| 28.97| 35.25| 40.69| 48.70| 53.97| 64.36| | 129.39| 79.85| 22.98| 30.09| 36.61| 42.21| 50.22| 55.39| 65.95| thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene) thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene) Non-identical kinetics! ❌ original: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.00| -0.74| 0.70| 1.71| 3.07| 3.97| 5.33| 6.15| |k(T): | 4.24| 4.69| 5.05| 5.33| 5.79| 6.14| 6.78| 7.23| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.44| -4.08| -2.05| -0.69| 1.02| 2.06| 3.46| 4.18| |k(T): | 5.77| 5.83| 5.88| 5.92| 5.97| 6.02| 6.10| 6.16| kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.17| -3.66| -1.56| -0.16| 1.60| 2.65| 4.05| 4.75| |k(T): | 4.06| 4.76| 5.18| 5.46| 5.81| 6.02| 6.30| 6.44| kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -31.23| -21.91| -16.23| -12.40| -7.51| -4.50| -0.31| 1.91| |k(T): | -5.30| -2.46| -0.68| 0.57| 2.21| 3.28| 4.87| 5.80| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -27.24| -18.91| -13.84| -10.40| -6.02| -3.30| 0.48| 2.51| |k(T): | -1.38| 0.48| 1.67| 2.52| 3.68| 4.45| 5.66| 6.39| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -11.95| -7.61| -5.01| -3.27| -1.10| 0.20| 1.93| 2.80| |k(T): | -0.49| 0.99| 1.87| 2.46| 3.19| 3.64| 4.23| 4.52| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.28| -7.86| -5.21| -3.44| -1.23| 0.10| 1.87| 2.75| |k(T): | -0.66| 0.85| 1.76| 2.37| 3.13| 3.58| 4.19| 4.49| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.44| -21.32| -15.76| -12.01| -7.22| -4.26| -0.16| 2.03| |k(T): | -4.51| -1.87| -0.20| 0.96| 2.51| 3.52| 5.03| 5.92| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -32.11| -22.57| -16.76| -12.84| -7.84| -4.76| -0.49| 1.78| |k(T): | -6.18| -3.12| -1.20| 0.13| 1.88| 3.01| 4.70| 5.67| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -33.97| -23.97| -17.88| -13.77| -8.54| -5.32| -0.86| 1.50| |k(T): | -8.04| -4.52| -2.32| -0.81| 1.18| 2.46| 4.32| 5.39| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.49| -12.98| -9.00| -6.29| -2.81| -0.64| 2.42| 4.08| |k(T): | 3.96| 4.60| 5.07| 5.43| 5.98| 6.39| 7.11| 7.60| kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:09 Current: Execution time (DD:HH:MM:SS): 00:00:02:20 Reference: Memory used: 2895.38 MB Current: Memory used: 2892.57 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](30) spc: CCOO(35) spc: CCCCC=O(112) spc: CCCCC[O](128) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(60) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](188) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(45) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](29) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(36) + CCCCCOO(105) <=> O(62) + CCCO[O](31) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCCO[O](31) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](31) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCCCCO[O](103) <=> [OH](22) + CCCCC=O(112)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(112)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(112)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](128) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(45) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](128) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](36) <=> C[CH]CCCOO(60)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(60) <=> oxygen(1) + CCCCCOO(41)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(41) <=> C[CH]CCCOO(60) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(41)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(41) <=> C[CH]CCCOO(60) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(41)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(60) <=> CC=CCC(16) + CCCCCOO(41)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(60) <=> CC=CCC(16) + CCCCCOO(41)` origin: Disproportionation rxn: `C[CH]CCCOO(60) + CCCCCOO(41) <=> CCCCCO[O](36) + CCCCCOO(41)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCCCOO(41)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(41)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(60) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(31) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(41)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(41)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCCOO(60) <=> [O]O(13) + CCCCCOO(41)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(60) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(41) <=> CCCCCO[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(31) + CCCCCOO(41)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(31) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(41) <=> C[CH]CCCOO(60) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(41) <=> O(39) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(39) + CCCC(C)[O](38) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(39) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(39) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](38) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `[CH2]CC(5) + pentane(2) <=> CCC(168) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(168) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(168) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(168)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(168) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(168) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)OO(42) <=> CCC(168) + CCC(CC)O[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + C[CH]CC(C)OO(31)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(41) <=> CCC(168) + CCCCCO[O](36)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(41) <=> CCC(168) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(168) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(168)` origin: H_Abstraction rxn: `[OH](22) + CCC(168) <=> O(39) + [CH2]CC(5)` origin: H_Abstraction rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](36) <=> C=CC(18) + CCCCCOO(41)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](37) <=> C=CC(18) + CCC(CC)OO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(31) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(60) <=> C=CC(18) + CCCCCOO(41)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(168)` origin: Disproportionation rxn: `CCCO[O](167) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(39) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](167) <=> oxygen(1) + [OH](22) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](38)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCO[O](167) <=> oxygen(1) + CCC[O](188) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCOO(171) + C[CH]CCCOO(60) <=> CCCO[O](167) + CCCCCOO(41)` origin: H_Abstraction rxn: `CCCOO(171) + CC(CCCOO)O[O](108) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(171) + CC(C[CH]COO)OO(118) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](167) <=> C=CC(18) + CCCOO(171)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(171) <=> CCCO[O](167) + CCC(168)` origin: H_Abstraction rxn: `[OH](22) + CCC[O](188) <=> CCCOO(171)` origin: R_Recombination rxn: `CCCOO(171) + CCC(CC)OO(42) <=> O(39) + CCC[O](188) + CCC(CC)O[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CCCC(C)OO(24) <=> O(39) + CCC[O](188) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CCCCCOO(41) <=> CCCOO(171) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `CCCOO(171) + CCCCCOO(41) <=> O(39) + CCC[O](188) + CCCCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CC(CC(C)OO)OO(109) <=> O(39) + CCC[O](188) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CC(CCCOO)OO(121) <=> CCCOO(171) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(171) + CC(CCCOO)OO(121) <=> O(39) + CCC[O](188) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(171) <=> [O]O(13) + O(39) + CCC[O](188)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(104) + CCC(168) <=> [CH2]CC(5) + CCCOO(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(104) <=> C=CC(18) + CCCOO(171)` origin: Disproportionation rxn: `CCCOO(171) + CCCOO(171) <=> O(39) + CCC[O](188) + CCCO[O](167)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1610 reactions. Test model has 1593 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](78) spc: CCOOO[O](81) spc: CCOOOO(86) spc: CCO(89) spc: CCCOOOOCC(90) spc: CCOOOOCC(91) spc: CCOO[O](93) spc: [CH2]CC=C(118) spc: C=CC[CH]C(119) spc: C=[C]CCC(122) spc: [CH]=CCCC(123) spc: [CH]CCCC(124) spc: COO(138) spc: CCCC[CH]O(147) spc: CCC[CH]CO(148) spc: CC[CH]CCO(149) spc: C[CH]CCCO(150) spc: [CH2]CCCCO(151) spc: [CH2]C(C)CCO(181) spc: CC=CCCO(183) spc: C=CCCCO(184) spc: CCCC=CO(187) spc: [CH2]CC=O(188) spc: CC[CH]CC=O(189) spc: [CH2]CCC=O(190) spc: C[CH]CCC=O(191) spc: CCCC=C[O](192) spc: [CH2]CCCC=O(193) spc: CCCC[C]=O(194) spc: CC(CCCO)O[O](195) spc: CC(CCCO)OO(196) spc: CCCCC(O)O[O](197) spc: CCCC[CH]OOO(198) spc: CCCCC([O])OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(92) spc: CC1CCCO1(93) spc: CC=CCCOO(94) spc: C=CCCCOO(95) spc: CC(O)CCC[O](97) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(123) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(154) spc: C=CCC(C)O(157) spc: [CH2]C(C)O(158) spc: CC(O)CCCO[O](166) spc: C=[C]C(184) spc: C[C]C(185) spc: [CH]CC(186) spc: CC(C)O[O](191) spc: CC(C)O(193) spc: CC1COC1C(196) spc: C=COC(C)C(197) spc: C=CCOCC(199) spc: CCCOOO(201) spc: CC[CH]O(205) spc: [CH2]CCO(207) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 657 reactions that the tested model does not have. ❌ rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(45) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](29) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(112)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](128) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(45) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](128) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `[H](8) + C=C(27) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(27)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(32) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(32) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(27)` origin: Disproportionation rxn: `oxygen(1) + CC(32) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(27) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(27) + CC(32)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(32) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(27) + CCC(33)` origin: Disproportionation rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(27) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(32) + C[CH]C=CC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC=CC(52) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]C=CCC(54) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + CC=[C]CC(55)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + C[C]=CCC(56)` origin: H_Abstraction rxn: `CCCO[O](31) <=> [OH](22) + CCC=O(75)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](78) <=> CCO[O](30)` origin: 1,2_Insertion_carbene rxn: `CCO[O](30) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](30) <=> C[CH]OO(70)` origin: intra_H_migration rxn: `CCO[O](30) <=> [CH2]COO(79)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](30) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + [OH](22) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](30) <=> CCOOOO(86)` origin: R_Recombination rxn: `CC(32) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CCC[C](C)OO(72)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CC[CH]C(C)OO(43)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CC(32) + [CH2]C(CCC)OO(44) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCC(C)OO(46) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](30) + CCC(CC)O[O](29) <=> oxygen(1) + CC[O](84) + CCC([O])CC(61)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCC(CC)O[O](29) <=> oxygen(1) + CCO(89) + CCC(=O)CC(38)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCC(CC)O[O](29) <=> oxygen(1) + CC=O(85) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CC=CCC(16) <=> CCOO(35) + C[CH]C=CC(51)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CC=CC(52) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]C=CCC(54) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + CC=[C]CC(55) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + C[C]=CCC(56) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + CCC[C](C)OO(72) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CC[CH]C(C)OO(43) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]C(CCC)OO(44) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCC(C)OO(46) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](30) + CCCO[O](31) <=> oxygen(1) + CC[O](84) + CCC[O](82)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCCO[O](31) <=> oxygen(1) + CCO(89) + CCC=O(75)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCO[O](31) <=> oxygen(1) + CC=O(85) + CCCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCO[O](31) <=> CCCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](30) + CCO[O](30) <=> oxygen(1) + CC[O](84) + CC[O](84)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCO[O](30) <=> oxygen(1) + CC=O(85) + CCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCO[O](30) <=> CCOOOOCC(91)` origin: R_Recombination rxn: `CCOO[O](93) + CCC(CC)OO[O](66) <=> oxygen(1) + CCO[O](30) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](30) + CCCO[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](30) + CCO[O](30)` origin: Peroxyl_Disproportionation rxn: `C[CH]CC(C)OO(45) <=> CCC[C](C)OO(72)` origin: intra_H_migration rxn: `CCOO(35) + CC[C](CC)OO(95) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]C(CC)OO(39) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CC(CC)OO(40) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(26) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(118) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(119) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(120) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(54) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(121) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(122) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(123) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(27) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(58) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(124) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(119) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(54) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(121) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(122) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(123)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(119) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(54) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(121) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(122) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(123) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(44)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(113)` origin: R_Addition_MultipleBond rxn: `CC(32) + CCC(CC)O[O](29) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(32) + CC[C](CC)OO(95)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(34) <=> CC(32) + C[CH]C(CC)OO(39)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC(CC)OO(40) <=> C[CH2](6) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(122) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(44) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(44) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(46) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(46) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(36) + C=CC[CH]C(119) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](31) + C=CCCC(17) <=> CCCOO(36) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]CCC=C(121) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(36) + C=[C]CCC(122) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(36) + [CH]=CCCC(123) <=> CCCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](30) + CCCCCO[O](103) <=> oxygen(1) + CC[O](84) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCCCCO[O](103) <=> oxygen(1) + CC=O(85) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCCCO[O](103) <=> oxygen(1) + CCO(89) + CCCCC=O(112)` origin: Peroxyl_Termination rxn: `CCOO(35) + C=CC[CH]C(119) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](30) + C=CCCC(17) <=> CCOO(35) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCC=C(121) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(35) + C=[C]CCC(122) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(35) + [CH]=CCCC(123) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](104) <=> [CH2]C=CCC(54) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](103) <=> [CH2]C=CCC(54) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(122) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(123) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](30) + CCCCCO[O](103)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(138) <=> CCOO(35)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](84) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + CCO[O](30) <=> CCOO(35)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(132) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(70) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(79) <=> CCOO(35)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(70) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(79) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(35) <=> OO(21) + C[CH]OO(70)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(35) <=> OO(21) + [CH2]COO(79)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](29) <=> [CH2]C=CCC(54) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(70) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(79) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CC[O](84) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(70) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `[CH2]COO(79) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)OO(34) <=> O(62) + CC[O](84) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCC(CC)OO(34) <=> O(62) + CCO[O](30) + CCC([O])CC(61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCCC(12) + CC[CH]CCOO(114) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(113) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(115) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(116) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(114) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(113) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(115) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(116) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(137) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(110) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(111) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(137) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(110) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(111) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]OO(70) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(79) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CC[O](84) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](84) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](30) + CC([O])CC(C)OO(127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCOO(35) <=> O(62) + CC[O](84) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(119) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(119) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(119) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(45) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `OO(21) + CCOO(35) <=> [O]O(13) + O(62) + CC[O](84)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(112) <=> CCCCC[O](128)` origin: R_Addition_MultipleBond rxn: `C=O(146) + [CH2]CCC(9) <=> CCCCC[O](128)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](128) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> CCCCC[O](128)` origin: intra_H_migration rxn: `CC[CH]CCO(149) <=> CCCCC[O](128)` origin: intra_H_migration rxn: `CCCCC[O](128) <=> [CH2]CCCCO(151)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](128) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](128) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](128) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](128) <=> CCCCCOOO(159)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](128) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](128) <=> [CH2]CC=CC(52) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](128) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(45) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(44) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(46) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> CC[C](CC)OO(95) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> C[CH]C(CC)OO(39) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(34) <=> [CH2]CC(CC)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> C=CC[CH]C(119) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> [CH2]CCC=C(121) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> C=CC[CH]C(119) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]C=CCC(54) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]CCC=C(121) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(119)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(121)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(122)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(123)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(156)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(148)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CC[CH]CCOO(114) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCC[CH]COO(113) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> C[CH]CCCOO(115) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCCC[CH]OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> [CH2]CCCCOO(116) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(137) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(111) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](128)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCC[O](128) <=> CCCCC=O(112) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](128) <=> CCCC(C)=O(42) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](128) <=> CCCCC=O(112) + CCCC(C)O(143)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)[O](64) <=> O(62) + CCCC(C)=O(42)` origin: Disproportionation rxn: `CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](128) + CCCCCO[O](103)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + C=CC[CH]C(119)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCC=C(121) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + C=[C]CCC(122) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + [CH]=CCCC(123) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](128) <=> CCC(33) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](128) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(45) <=> CC=CC(C)OO(100) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(45) <=> C=CCC(C)OO(101) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(76) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(94) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(76) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(94) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(170) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](84) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(36) + C[C](CC(C)OO)OO(137)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(36) + CC([CH]C(C)OO)OO(110)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]C(CC(C)OO)OO(111) <=> [CH2]CCOO(77) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](128) <=> CCCO[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](128) <=> C[CH]COO(76) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](128) <=> CC[CH]OO(94) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(36) + CCCCC[O](128) <=> [CH2]CCOO(77) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](128)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](128) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + CCCCC[O](128) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO[O](92) + CCCCCO[O](103) <=> oxygen(1) + CCCO[O](31) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[CH2]C(C)CCO(181) <=> C[CH]CCCO(150)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(119) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `C=C(27) + C[CH]CO(182) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(183) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(184) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(185) + C=CC(18) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(149) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCCCO(151) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `C[CH]CCCO(150) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(112)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(112)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(112)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(186) <=> CCCCC=O(112)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(187) <=> CCCCC=O(112)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(188) <=> CCCCC=O(112)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(112)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(189) <=> CCCCC=O(112)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(190) <=> CCCCC=O(112)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(191) <=> CCCCC=O(112)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(112)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](192) <=> CCCCC=O(112)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(193) <=> CCCCC=O(112)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(194) <=> CCCCC=O(112)` origin: R_Recombination rxn: `CCCCC=O(112) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + CC=CCCO(183)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + C=CCCCO(184)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `[O]O(13) + CC[CH]CC=O(189) <=> oxygen(1) + CCCCC=O(112)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(191) <=> oxygen(1) + CCCCC=O(112)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](192) <=> oxygen(1) + CCCCC=O(112)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(193) <=> oxygen(1) + CCCCC=O(112)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(194) <=> oxygen(1) + CCCCC=O(112)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCC[CH]O(147) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(147) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(147) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + CC=CCCO(183)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + C=CCCCO(184)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(150) <=> CC(CCCO)OO(196)` origin: R_Recombination rxn: `oxygen(1) + CCCC[CH]O(147) <=> [O]O(13) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCCC(O)O[O](197) <=> [O]O(13) + CCCCC=O(112)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(189) <=> [O]O(13) + CCCCC=O(112)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(191) <=> [O]O(13) + CCCCC=O(112)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](192) <=> [O]O(13) + CCCCC=O(112)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(193) <=> [O]O(13) + CCCCC=O(112)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(194) <=> [O]O(13) + CCCCC=O(112)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(112) <=> CCCC[CH]OOO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(112) <=> CCCCC([O])OO(199)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC=O(189) + pentane(2) <=> CCCCC=O(112) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + pentane(2) <=> CCCCC=O(112) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(112) + C[CH]CCC(11) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(112) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(112) + C[CH]CCC(11) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + pentane(2) <=> CCCCC=O(112) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(112) + CC[CH]CC(7) <=> C[CH]CCC=O(191) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(112) + CC[CH]CC(7) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(112) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(112) + CC[CH]CC(7) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(112) <=> CCC(33) + CC[CH]CC=O(189)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(112) <=> CCC(33) + C[CH]CCC=O(191)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(112) <=> CCC(33) + CCCC=C[O](192)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCCC=O(193) <=> [CH2]CC(5) + CCCCC=O(112)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(112) <=> CCC(33) + CCCC[C]=O(194)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)O[O](29) <=> CC=CCCO(183) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)O[O](29) <=> C=CCCCO(184) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCC(CC)OO(34) <=> CCCCC=O(112) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCC(CC)OO(34) <=> CCCCC=O(112) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCCC=O(112) + CCC(CC)O[O](29) <=> CCCC=C[O](192) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCC(CC)OO(34) <=> CCCCC=O(112) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCC(CC)OO(34) <=> CCCCC=O(112) + CCC(CC)O[O](29)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> CC=CCCO(183) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> C=CCCCO(184) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCC(C)OO(24) <=> CCCCC=O(112) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCC(C)OO(24) <=> CCCCC=O(112) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(112) + CCCC(C)O[O](20) <=> CCCC=C[O](192) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCC(C)OO(24) <=> CCCCC=O(112) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCCC(C)OO(24) <=> CCCCC=O(112) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]C=CC(51) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC=C[O](192) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC[C]=O(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC=C[O](192) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(45) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(44) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(46) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCC(C)O[O](20) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[C](C)OO(72) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC[C](C)OO(72) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]C(C)OO(43) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[CH]C(C)OO(43) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CC(C)OO(45) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CCC)OO(44) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]C(CCC)OO(44) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCC(C)OO(46) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CCC(C)OO(46) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(36) + CC[CH]CC=O(189) <=> CCCO[O](31) + CCCCC=O(112)` origin: H_Abstraction rxn: `CCCOO(36) + C[CH]CCC=O(191) <=> CCCO[O](31) + CCCCC=O(112)` origin: H_Abstraction rxn: `CCCO[O](31) + CCCCC=O(112) <=> CCCOO(36) + CCCC=C[O](192)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]CCCC=O(193) <=> CCCO[O](31) + CCCCC=O(112)` origin: H_Abstraction rxn: `CCCOO(36) + CCCC[C]=O(194) <=> CCCO[O](31) + CCCCC=O(112)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(34) <=> CC[C](CC)OO(95) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(39) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(40) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCC(CC)O[O](29) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[C](CC)OO(95) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[C](CC)OO(95) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]C(CC)OO(39) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]C(CC)OO(39) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CC(CC)OO(40) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CC(CC)OO(40) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC=O(112) + [CH2]CCCC(12) <=> CC[CH]CC=O(189) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(112) + [CH2]CCCC(12) <=> C[CH]CCC=O(191) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(112) + [CH2]CCCC(12) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(112) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(112) + [CH2]CCCC(12) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + CCCC(C)OO(24) <=> CCCCC=O(112) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCC(C)OO(24) <=> CCCCC=O(112) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CCCCC=O(112) + C[CH]CC(C)OO(45) <=> CCCC=C[O](192) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCC(C)OO(24) <=> CCCCC=O(112) + C[CH]CC(C)OO(45)` origin: H_Abstraction rxn: `CCCCC=O(112) + C[CH]CC(C)OO(45) <=> CCCC[C]=O(194) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](104) <=> CC=CCCO(183) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](104) <=> C=CCCCO(184) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(112) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CC(CC(C)OO)OO(126) <=> CCCCC=O(112) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CCCCC=O(112) + CC(CC(C)OO)O[O](104) <=> CCCC=C[O](192) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CC(CC(C)OO)OO(126) <=> CCCCC=O(112) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CC(CC(C)OO)OO(126) <=> CCCCC=O(112) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + CCCCCOO(105) <=> CCCCC=O(112) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCCCOO(105) <=> CCCCC=O(112) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCCC=O(112) + CCCCCO[O](103) <=> CCCC=C[O](192) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCCCOO(105) <=> CCCCC=O(112) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCCCCOO(105) <=> CCCCC=O(112) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(150) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(121) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CC[CH]C(119) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `C=CC[CH]C(119) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCC=C(121) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `C=[C]CCC(122) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `C=[C]CCC(122) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH]=CCCC(123) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC=C[O](192) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC[C]=O(194) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC=C[O](192) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC[C]=O(194) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(114) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(113) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(115) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(134) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(116) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCCCO[O](103) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]CCOO(114) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[CH]CCOO(114) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[CH]COO(113) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC[CH]COO(113) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CCCOO(115) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CCCOO(115) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCCC[CH]OO(134) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC[CH]OO(134) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCCCOO(116) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CCCCOO(116) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(137) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(110) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(111) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[C](CC(C)OO)OO(137) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + C[C](CC(C)OO)OO(137) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC([CH]C(C)OO)OO(110) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CC([CH]C(C)OO)OO(110) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CC(C)OO)OO(111) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]C(CC(C)OO)OO(111) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCOO(36) + C[CH]CCCO(150) <=> CCCO[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(76) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]OO(94) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH2]CCOO(77) + CCCCCO(130) <=> CCCOO(36) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCO[O](31) + CCCC[CH]O(147) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]COO(76) + CCCC[CH]O(147) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]COO(76) + CCCCC[O](128) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[CH]OO(94) + CCCC[CH]O(147) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[CH]OO(94) + CCCCC[O](128) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCC[CH]O(147) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(150) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(147) <=> OO(21) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCCC=O(112) + CCCCC[O](128) <=> CC[CH]CC=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(112) + CCCCC[O](128) <=> C[CH]CCC=O(191) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(112) + CCCCC[O](128) <=> CCCC=C[O](192) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(112) + CCCCC[O](128) <=> [CH2]CCCC=O(193) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(112) + CCCCC[O](128) <=> CCCC[C]=O(194) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(147) <=> O(62) + CCCCC=O(112)` origin: Disproportionation rxn: `CC=O(85) + C[CH]CCCO(150) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(85) + C[CH]CCCO(150) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(147) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](128) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(147) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](128) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(189) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(191) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](192) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(193) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(194) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[O](84) + CC[CH]CC=O(189) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[O](84) + C[CH]CCC=O(191) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[O](84) + CCCC=C[O](192) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[O](84) + [CH2]CCCC=O(193) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[O](84) + CCCC[C]=O(194) <=> CC=O(85) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCCO(130) <=> CCCCC=O(112) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCCCO(130) <=> CCCCC=O(112) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(112) + C[CH]CCCO(150) <=> CCCC=C[O](192) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCCCO(130) <=> CCCCC=O(112) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(112) + C[CH]CCCO(150) <=> CCCC[C]=O(194) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + CCCC[CH]O(147) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCC[O](128) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CCCC[CH]O(147) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CCCCC[O](128) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC=C[O](192) + CCCC[CH]O(147) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC=C[O](192) + CCCCC[O](128) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CCCC[CH]O(147) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CCCCC[O](128) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CCCC[CH]O(147) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CCCCC[O](128) <=> CCCCC=O(112) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC=O(112) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC=O(112) + CCC(CC)OO(34)` origin: Peroxyl_Termination rxn: `CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(112) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `CCCOO[O](92) + CCCCCO[O](103) <=> oxygen(1) + CCCOO(36) + CCCCC=O(112)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](103) <=> oxygen(1) + OO(21) + CCCCC=O(112)` origin: Peroxyl_Termination The tested model has 640 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(60) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(31) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(41)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(41)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(60) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(41) <=> CCCCCO[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(31) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(41) <=> C[CH]CCCOO(60) + CC(CCCOO)OO(Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](30) spc: CCOO(35) spc: CCCCC=O(112) spc: CCCCC[O](128) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(60) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](188) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(45) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(45) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](29) <=> CCO[O](30) + CCC(CC)OO(34)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + CCCOO(36) <=> CCOO(35) + CCCO[O](31)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(36) + CCCCCOO(105) <=> O(62) + CCCO[O](31) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + O(62) + CC=O(85)` origin: Peroxyl_Termination rxn: `CCCO[O](31) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](31) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCCCCO[O](103) <=> [OH](22) + CCCCC=O(112)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(112)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(112)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(112)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](29) <=> CCCCC=O(112) + CCC(CC)OO(34)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(112) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(112) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(112)` origin: Disproportionation rxn: `CCCO[O](31) + CCCCC[O](128) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(112) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(45) <=> CCCCC=O(112) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCOO(77) + CCCCC[O](128) <=> CCCOO(36) + CCCCC=O(112)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](36) <=> C[CH]CCCOO(60)` origin: intra_H_migration
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:25 Current: Execution time (DD:HH:MM:SS): 00:00:01:25 Reference: Memory used: 2895.66 MB Current: Memory used: 2894.92 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:25 Current: Execution time (DD:HH:MM:SS): 00:00:02:25 Reference: Memory used: 2760.14 MB Current: Memory used: 2756.26 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:54 Reference: Memory used: 2866.71 MB Current: Memory used: 2865.63 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:35 Reference: Memory used: 2944.11 MB Current: Memory used: 2945.09 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:24 Current: Execution time (DD:HH:MM:SS): 00:00:02:26 Reference: Memory used: 3483.02 MB Current: Memory used: 3488.85 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:57 Current: Execution time (DD:HH:MM:SS): 00:00:06:13 Reference: Memory used: 3392.81 MB Current: Memory used: 3458.06 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](34) spc: CC[CH]C(C)OO(53) spc: CCOO(73) spc: C[CH]OCCC(127) spc: CCC1OC1C(153) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(110) spc: C=CCC(C)O(151) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(192) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(60) <=> O(40) + CCO[O](34) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(62)` origin: Peroxyl_Termination rxn: `CC=O(62) + [CH2]CC(5) <=> C[CH]OCCC(127)` origin: R_Addition_MultipleBond rxn: `CCOO(73) + C[CH]CC(C)OO(55) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(31) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> CCCCCO[O](71) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(38) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(55) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(53) <=> oxygen(1) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(53) <=> [O]O(13) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(60) <=> CCC(38) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(53) <=> CCCO[O](35) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(53) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(53) <=> C=CCCC(25) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> C=CCCC(25) + CCCC(C)OO(60)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)OO(60) <=> O(40) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> CCCCCO[O](71) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) <=> C[CH]CC(C)OO(55)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(55) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(53) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [OH](22) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](24) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](24) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](41) <=> [CH2]CCC(C)O(110)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](21) <=> C=CC(18) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78)` origin: Disproportionation rxn: `[OH](24) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(158)` origin: Disproportionation rxn: `CCCO[O](155) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](155) <=> C=CC(18) + CCCOO(163)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + [OH](24) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCC(C)O[O](21) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](41)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCO[O](155) <=> oxygen(1) + CCC[O](178) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(110) <=> [O]O(13) + C=CCC(C)O(151)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(110) <=> OO(23) + C=CCC(C)O(151)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCCC(C)O[O](21) <=> C=CCC(C)O(151) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCC(CC)O[O](22) <=> C=CCC(C)O(151) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCCCCO[O](61) <=> C=CCC(C)O(151) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(151) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(151) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(110) <=> CCC(158) + C=CCC(C)O(151)` origin: Disproportionation rxn: `C=CCC(C)O(151) <=> CC=O(104) + C=CC(18)` origin: Retroene rxn: `CCCO[O](155) + [CH2]CCC(C)O(110) <=> CCCOO(163) + C=CCC(C)O(151)` origin: Disproportionation rxn: `[OH](24) + CCC[O](178) <=> CCCOO(163)` origin: R_Recombination rxn: `CCCOO(163) + CCCC(C)OO(26) <=> O(42) + CCC[O](178) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCC(CC)OO(27) <=> O(42) + CCC[O](178) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(163) <=> [O]O(13) + O(42) + CCC[O](178)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](24) + [CH2]CCC(C)O(110) <=> O(42) + C=CCC(C)O(151)` origin: Disproportionation rxn: `CCCOO(163) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCOO(163) <=> O(42) + CCC[O](178) + CCCO[O](155)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(18)` origin: R_Addition_MultipleBond rxn: `C=O(192) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + O(42) + CCC=O(179)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](21) <=> CCC=O(179) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](22) <=> CCC=O(179) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[OH](24) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(158)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(163)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](72) spc: COO(97) spc: [CH2]COCCC(138) spc: C[CH]COCC(140) spc: [CH2]CCOCC(141) spc: CCCOCC(149) spc: C[CH]C(C)OO(151) spc: CCC(C)C=O(152) spc: CCC1OC1C(153) spc: CC=C(CC)OO(154) spc: C=CC(CC)OO(155) spc: CC=COO(156) spc: CCC([O])C(C)O(157) spc: CC[CH]COO(164) spc: CCC=C(C)OO(165) spc: CCC=COO(166) spc: C=CC(C)OO(167) spc: CCC(O)C(C)[O](168) spc: CCC(OO)C(C)O[O](169) spc: CCC(O[O])C(C)OO(170) spc: [CH]C(174) spc: O-2(175) spc: CCC1CO1(176) spc: CC1OC1C(177) spc: CC1[CH]O1(178) spc: CC[C]1OC1C(179) spc: CCC1[CH]O1(180) spc: CCC1O[C]1C(181) spc: [CH2]C1OC1C(182) spc: C[CH]C1OC1C(183) spc: [CH2]C1OC1CC(184) spc: [CH2]CC1OC1C(185) spc: CC=CC(189) spc: C=CC(C)C(190) spc: [CH2]C=CC(191) spc: C[CH]C=CC(193) spc: [CH]=CCC(195) spc: CC=[C]CC(196) spc: C[C]=CCC(197) spc: CC[C]CC(198) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(115) spc: C=C(C)OC(C)OO(116) spc: CC(O)=CC(C)OO(117) spc: C=C(O)CC(C)OO(118) spc: CC1CC(C)(O)OO1(119) spc: CC(=O)CC(C)[O](120) spc: C[CH]CC(C)=O(121) spc: CC(=O)CC(C)O[O](122) spc: C=C(C)[O](123) spc: CC(=O)C[CH]OO(124) spc: C[C](CC(C)=O)OO(125) spc: CC([O])=CC(C)OO(127) spc: [CH2]C(CC(C)=O)OO(128) spc: CC(C[C]=O)OO(129) spc: C=C([O])CC(C)OO(130) spc: C=C(C)O(131) spc: C=COO(132) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(148) spc: [CH2]CO(150) spc: C=CCC(C)O(151) spc: [CH2]C(C)O(152) spc: CC(O)CCCO[O](154) spc: CC(O)CCCOO(162) spc: C=[C]C(173) spc: C[C]C(175) spc: [CH]CC(176) spc: CC(C)O[O](181) spc: CC(C)O(182) spc: CC1COC1C(185) spc: C=COC(C)C(186) spc: C=CCOCC(188) spc: C=O(192) spc: CC[CH]O(193) spc: C[CH]CO(194) spc: [CH2]CCO(195) spc: C=CCCO(196) spc: C=CC=CC(197) spc: C=CCC=C(198) spc: C=CCC(C)[O](199) spc: C=CC[CH]O(200) spc: C=CC[C](C)O(201) spc: C=C[CH]C(C)O(202) spc: [CH2]C(O)CC=C(203) spc: C=[C]CC(C)O(204) spc: [CH]=CCC(C)O(205) spc: C[C]CC(C)O(206) spc: [CH]CCC(C)O(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: [H][H](212) spc: C=COC(213) spc: CC=CO(214) spc: CC=C[O](215) spc: [CH2]CC=O(216) spc: CC[C]=O(217) spc: [CH2]O(218) spc: C[O](219) spc: [O]OCO(220) spc: [CH2]OOO(221) spc: [O]COO(222) spc: CCC(O)O[O](223) spc: CC[CH]OOO(224) spc: CCC([O])OO(225) spc: CC1COO1(227) spc: C=COOC(228) spc: C=COCO(229) spc: CCC1OOC1C(230) spc: C=COOCCC(231) spc: C=COC(O)CC(232) spc: CC=COOCC(233) spc: CC=COC(C)O(234) spc: CCCOOCC(235) spc: CC1CCO1(236) spc: CC1COC1(237) spc: C=CCOC(238) spc: [CH2]OCC(239) spc: C1COO1(241) spc: CCC1COO1(242) spc: CC=COOC(243) spc: CC=COCO(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 494 reactions that the tested model does not have. ❌ rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(60) <=> O(40) + CCO[O](34) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `CCOO(73) + C[CH]CC(C)OO(55) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(53) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(53) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [OH](22) + O(40) + CCO[O](34)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](34) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](18)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](35) <=> [OH](22) + CCC=O(44)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](61) <=> CCO[O](34)` origin: 1,2_Insertion_carbene rxn: `CCO[O](34) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](34) <=> [CH2]COO(63)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](34) <=> CCOOO[O](72)` origin: R_Recombination rxn: `CCOO(73) + CC[C](CC)OO(49) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CC(CC)OO(32) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCC[C](C)OO(68) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]C(CCC)OO(54) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCC(C)OO(56) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `oxygen(1) + [OH](22) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(97) <=> CCOO(73)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](98) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + CCO[O](34) <=> CCOO(73)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(93) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(66) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(63) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(66) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(63) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)OO(21) <=> O(40) + CC[O](98) + CCC(CC)O[O](18)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCC(CC)OO(21) <=> O(40) + CCO[O](34) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCC(C)OO(60) <=> O(40) + CC[O](98) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCCCOO(91) <=> O(40) + CC[O](98) + CCCCCO[O](71)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCCCOO(91) <=> O(40) + CCO[O](34) + CCCCC[O](92)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(66) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(63) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(66) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(63) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCCOO(59) + CCCC(C)[O](65) <=> CCCO[O](35) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](65) <=> C[CH]COO(45) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](65) <=> CC[CH]OO(48) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](65) <=> [CH2]CCOO(46) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)[O](65) <=> CCO[O](34) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)[O](65) <=> C[CH]OO(66) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)[O](65) <=> [CH2]COO(63) + CCCC(C)O(108)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](107) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(137) <=> C[CH]OCCC(127)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(138) <=> C[CH]OCCC(127)` origin: intra_H_migration rxn: `CC[CH]OCC(139) <=> C[CH]OCCC(127)` origin: intra_H_migration rxn: `C[CH]COCC(140) <=> C[CH]OCCC(127)` origin: intra_H_migration rxn: `[CH2]CCOCC(141) <=> C[CH]OCCC(127)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2)` origin: H_Abstraction rxn: `[OH](22) + CCC(38) <=> O(40) + C[CH]C(28)` origin: H_Abstraction rxn: `C[CH]O(123) + CCO[O](34) <=> CC=O(62) + CCOO(73)` origin: Disproportionation rxn: `CC[O](98) + CCO[O](34) <=> CC=O(62) + CCOO(73)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]OO(66) <=> CC=O(62) + CCOO(73)` origin: Disproportionation rxn: `CC[O](98) + C[CH]OO(66) <=> CC=O(62) + CCOO(73)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]COO(63) <=> CC=O(62) + CCOO(73)` origin: Disproportionation rxn: `CC[O](98) + [CH2]COO(63) <=> CC=O(62) + CCOO(73)` origin: Disproportionation rxn: `C[CH]C(28) + CCCC(C)O(108) <=> CCC(38) + CCCC(C)[O](65)` origin: H_Abstraction rxn: `CCC(38) + CCCC(C)[O](65) <=> [CH2]CC(5) + CCCC(C)O(108)` origin: H_Abstraction rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC(C)C=O(152)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(154) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(155) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(156) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(31) <=> CC[C](CC)OO(49)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(31) <=> CCC([O])C(C)O(157)` origin: intra_OH_migration rxn: `[CH2](3) + CC[CH]COO(164) <=> CC[CH]C(C)OO(53)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(151) <=> CC[CH]C(C)OO(53)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(53) <=> [OH](22) + CCC(C)C=O(152)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(143) <=> CC[CH]C(C)OO(53)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(165) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(145) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(166) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(167) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(53) <=> CCC[C](C)OO(68)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(54) <=> CC[CH]C(C)OO(53)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(56) <=> CC[CH]C(C)OO(53)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(53) <=> CCC(O)C(C)[O](168)` origin: intra_OH_migration rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + CC=C(CC)OO(154)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + C=CC(CC)OO(155)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> CCC(OO)C(C)O[O](169)` origin: R_Recombination rxn: `oxygen(1) + CC[CH]C(C)OO(53) <=> [O]O(13) + CCC=C(C)OO(165)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(53) <=> [O]O(13) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(53) <=> CCC(O[O])C(C)OO(170)` origin: R_Recombination rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(165) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(165) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(165) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(145) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CC[C](CC)OO(49) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> CC[C](CC)OO(49) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(165) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(145) + CCCC(C)OO(60)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(55) <=> CC=CC(C)OO(145) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(55) <=> C=CCC(C)OO(146) + pentane(2)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> CCC[C](C)OO(68) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(54) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(56) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> CCC[C](C)OO(68) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(54) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(56) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> C=CC[CH]C(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(79) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCC=C(80) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=[C]CCC(81) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH]=CCCC(82) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(53) <=> C=CC[CH]C(77) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(53) <=> [CH2]C=CCC(79) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCC=C(80) + CCCC(C)OO(60) <=> C=CCCC(25) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `C=[C]CCC(81) + CCCC(C)OO(60) <=> C=CCCC(25) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `[CH]=CCCC(82) + CCCC(C)OO(60) <=> C=CCCC(25) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(154) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(155) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(165) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(145) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> CC[CH]CCOO(87) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC[CH]COO(86) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(91)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> CCCC[CH]OO(95) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCCOO(89) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(91)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> CC[CH]CCOO(87) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCC[CH]COO(86) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCCCCOO(91)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> CCCC[CH]OO(95) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCCOO(89) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCCCCOO(91)` origin: H_Abstraction rxn: `C[CH]COO(45) + CCC(CC)OO(21) <=> CCCOO(59) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(31) <=> CC[CH]OO(48) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCOO(46) + CCC(CC)OO(21) <=> CCCOO(59) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]COO(45) + CCCC(C)OO(60) <=> CCCOO(59) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(53) <=> CC[CH]OO(48) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCOO(46) + CCCC(C)OO(60) <=> CCCOO(59) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC=O(62) + C[CH]C(CC)OO(31) <=> C=C[O](121) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(62) + C[CH]C(CC)OO(31) <=> C[C]=O(122) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(62) + CC[CH]C(C)OO(53) <=> C=C[O](121) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC=O(62) + CC[CH]C(C)OO(53) <=> C[C]=O(122) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCC(38) + C[CH]C(CC)OO(31) <=> C[CH]C(28) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC(38) + CC[CH]C(C)OO(53) <=> C[CH]C(28) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH]C(174) + CCC=O(44) <=> CCC1OC1C(153)` origin: 1+2_Cycloaddition rxn: `O-2(175) + CC=CCC(16) <=> CCC1OC1C(153)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(176) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(178) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(179) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(180) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(181) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(182) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(183) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(184) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(185) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(189) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(190) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(191) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(192) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(193) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(194) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(195) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(79) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(196) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(197) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(198) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(83) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + CC[C]1OC1C(179) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(181) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(183) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(184) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(185) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(193) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(194) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(79) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(196) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(197) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CCC(11) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CCC(11) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(79) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]CC(7) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]CC(7) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(79) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(55) <=> OO(20) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(55) <=> OO(20) + C=CCC(C)OO(146)` origin: Disproportionation rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(179) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(181) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(183) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(184) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(185) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(193) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(194) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(79) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(196) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(197) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `CCC(38) + [CH2]C1OC1CC(184) <=> [CH2]CC(5) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC1OC1C(185) <=> [CH2]CC(5) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC=CC(194) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(79)` origin: H_Abstraction rxn: `CCC(38) + CC=[C]CC(196) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(38) + C[C]=CCC(197) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(21) <=> CCC1OC1C(153) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C=CCC(79) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCCOO(59) + CC[C]1OC1C(179) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(59) + CCC1O[C]1C(181) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C1OC1C(183) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C1OC1CC(184) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC1OC1C(185) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCO[O](35) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC=CC(194) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C=CCC(79) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC=[C]CC(196) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + C[C]=CCC(197) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(49) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(49) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + CCCC(C)OO(60) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCC(C)OO(60) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(60) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(60) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(60) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(193) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(60) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(79) + CCCC(C)OO(60) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(60) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(60) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> C[CH]C1OC1C(183) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(153) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(153) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(79) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(196) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(197) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(68) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(68) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(54) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(54) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(56) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(56) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C=CC[CH]C(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(77) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(82) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(82) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]C1OC1CC(184)` origin: H_Abstraction rxn: `[OH](22) + CCC1OC1C(153) <=> O(40) + [CH2]CC1OC1C(185)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(79)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(196)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(197)` origin: H_Abstraction rxn: `[OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(103)` origin: R_Addition_MultipleBond rxn: `CC[C]1OC1C(179) + CCCCCOO(91) <=> CCC1OC1C(153) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCCCOO(91) <=> CCC1OC1C(153) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCCCOO(91) <=> CCC1OC1C(153) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCCCOO(91) <=> CCC1OC1C(153) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCCCOO(91) <=> CCC1OC1C(153) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(193) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C=CCC(79) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[CH]CCOO(87) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(87) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(86) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(86) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(88) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(88) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(95) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(95) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(89) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(89) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]COO(45) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(45) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(48) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(48) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(46) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(46) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [O]O(13) + O(40) + CC[O](98)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(66) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(66) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(63) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(63) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(153) + CCCC(C)[O](65) <=> CC[C]1OC1C(179) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](65) <=> CCC1O[C]1C(181) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](65) <=> C[CH]C1OC1C(183) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](65) <=> [CH2]C1OC1CC(184) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](65) <=> [CH2]CC1OC1C(185) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](65) <=> C[CH]C=CC(193) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](65) <=> [CH2]CC=CC(194) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](65) <=> [CH2]C=CCC(79) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65)` origin: H_Abstraction rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(108)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(123) + CC[C]1OC1C(179) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(123) + CCC1O[C]1C(181) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]C1OC1C(183) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]C1OC1CC(184) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]CC1OC1C(185) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](98) + CC[C]1OC1C(179) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](98) + CCC1O[C]1C(181) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](98) + C[CH]C1OC1C(183) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](98) + [CH2]C1OC1CC(184) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](98) + [CH2]CC1OC1C(185) <=> CC=O(62) + CCC1OC1C(153)` origin: Disproportionation rxn: `C=C[O](121) + C[CH]CCC(11) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](121) + CC[CH]CC(7) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(122) + C[CH]CCC(11) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(122) + CC[CH]CC(7) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]C=CC(193) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]CC=CC(194) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]C=CCC(79) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + CC=[C]CC(196) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + C[C]=CCC(197) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + C[CH]C=CC(193) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + [CH2]CC=CC(194) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + [CH2]C=CCC(79) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + CC=[C]CC(196) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](98) + C[C]=CCC(197) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(28) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(153) + C[CH]CC(C)OO(55) <=> CC[C]1OC1C(179) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CC(C)OO(55) <=> CCC1O[C]1C(181) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(60) <=> CCC1OC1C(153) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(60) <=> CCC1OC1C(153) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(60) <=> CCC1OC1C(153) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(55) <=> C[CH]C=CC(193) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(60) <=> CC=CCC(16) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(55) <=> [CH2]C=CCC(79) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(60) <=> CC=CCC(16) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(60) <=> CC=CCC(16) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(179) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(181) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(21) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> C[CH]C=CC(193) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(79) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(193) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(79) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]C(C)OO(53) <=> CC[C]1OC1C(179) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]C(C)OO(53) <=> CCC1O[C]1C(181) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(60) <=> CCC1OC1C(153) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(60) <=> CCC1OC1C(153) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(60) <=> CCC1OC1C(153) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(188) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(53) <=> C[CH]C=CC(193) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC=CC(194) + CCCC(C)OO(60) <=> CC=CCC(16) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(53) <=> [CH2]C=CCC(79) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC=[C]CC(196) + CCCC(C)OO(60) <=> CC=CCC(16) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `C[C]=CCC(197) + CCCC(C)OO(60) <=> CC=CCC(16) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(188) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(188) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(162) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(162) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]C=CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(196) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](113) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71)` origin: Peroxyl_Disproportionation rxn: `OOO(114) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1043 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](24) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(110) <=> [O]O(13) + C=CCC(C)O(151)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(110) <=> OO(23) + C=CCC(C)O(151)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCCC(C)O[O](21) <=> C=CCC(C)O(151) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCC(CC)O[O](22) <=> C=CCC(C)O(151) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(151) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCCCCO[O](61) <=> C=CCC(C)O(151) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(151) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(151) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(110) <=> CCC(158) + C=CCC(C)O(151)` origin: Disproportionation rxn: `C=CCC(C)O(151) <=> CC=O(104) + C=CC(18)` origin: Retroene rxn: `CCCO[O](155) + [CH2]CCC(C)O(110) <=> CCCOO(163) + C=CCC(C)O(151)` origin: Disproportionation rxn: `[OH](24) + [CH2]CCC(C)O(110) <=> O(42) + C=CCC(C)O(151)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](21) <=> CCC=O(179) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](22) <=> CCC=O(179) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[OH](24) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(158)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(163)` origin: Disproportionation rxn: `[C-]#[O+](114) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(115) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(116) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(117) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(119)` origin: Korcek_step1 rxn: `[OH](24) + CC(=O)CC(C)[O](120) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(121) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](122) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(52) + C=C(C)[O](123) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(124) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(125) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(126) + [CH2]C(C)OO(55) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(127) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(128) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(129) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(130) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(132) + C=C(C)O(131)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](122) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(125) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(127) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(128) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(130) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](122) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(125) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(127) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(128) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(130)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](122) + CCCC(C)OO(26) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCCC(C)OO(26) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](21) <=> CC([O])=CC(C)OO(127) + CCCC(C)OO(26)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCC(C)OO(26) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCCC(C)OO(26) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](122) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(127) + CCC(CC)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(26) <=> O(42) + CC(=O)CC(C)[O](120) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(26) <=> O(42) + CC(=O)CC(C)O[O](122) + CCCC(C)[O](41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](21) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCCC(C)O[O](21) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](120) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](122) + CCC([O])CC(44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(127) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](122)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(125)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(127)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(128)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(130)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(113)` origin: R_Addition_MultipleBond rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](120) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](122) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](120)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [OH](24) + O(42) + CC(=O)CC(C)O[O](122)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + C[C](ODumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](34) spc: CC[CH]C(C)OO(53) spc: CCOO(73) spc: C[CH]OCCC(127) spc: CCC1OC1C(153) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(110) spc: C=CCC(C)O(151) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(192) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](34) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(60) <=> O(40) + CCO[O](34) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](34) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](34) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(62)` origin: Peroxyl_Termination rxn: `CC=O(62) + [CH2]CC(5) <=> C[CH]OCCC(127)` origin: R_Addition_MultipleBond rxn: `CCOO(73) + C[CH]CC(C)OO(55) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(31) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> CCCCCO[O](71) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(21) <=> CCC(38) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(55) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(53) <=> oxygen(1) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(53) <=> [O]O(13) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(60) <=> CCC(38) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(53) <=> CCCO[O](35) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(53) <=> CCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(53) <=> C=CCCC(25) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> C=CCCC(25) + CCCC(C)OO(60)` origin: Disproportionation rxn: `[OH](22) + CCCC(C)OO(60) <=> O(40) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> CCCCCO[O](71) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) <=> C[CH]CC(C)OO(55)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(55) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(53) <=> [OH](22) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 2688.21 MB Current: Memory used: 2692.26 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:04 Current: Execution time (DD:HH:MM:SS): 00:00:03:04 Reference: Memory used: 3626.05 MB Current: Memory used: 3623.21 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:45 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2865.85 MB Current: Memory used: 2863.72 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot :robot:

rwest commented 3 weeks ago

In order to get this in we should either tell everyone to use the marcus_development branch of RMS by tweaking the installation instructions like this

Screenshot 2024-11-06 at 10 58 35 AM

...or merge that branch to main on RMS first. Which is https://github.com/ReactionMechanismGenerator/ReactionMechanismSimulator.jl/pull/267

github-actions[bot] commented 3 weeks ago

Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:08 Current: Execution time (DD:HH:MM:SS): 00:00:01:08 Reference: Memory used: 2770.70 MB Current: Memory used: 2783.95 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Failed Edge Comparison ❌ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅ Non-identical thermo! ❌ original: `C=CC1C=CC2=CC1C=C2` tested: `C=CC1C=CC2=CC1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 83.22| 84.16| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| | 83.22| 82.78| 35.48| 45.14| 53.78| 61.40| 73.58| 82.20| 95.08| Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:10 Current: Execution time (DD:HH:MM:SS): 00:00:02:22 Reference: Memory used: 2895.07 MB Current: Memory used: 2915.02 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(120) spc: CCCCC[O](128) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(57) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CCOO(70) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](29) <=> [OH](22) + CC=O(72)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(72)` origin: Peroxyl_Termination rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [OH](22) + CCCCC=O(120)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](35) <=> C[CH]CCCOO(48)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> oxygen(1) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(38)` origin: Disproportionation rxn: `C[CH]CCCOO(48) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `OO(21) + C[CH]CCCOO(48) <=> [O]O(13) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CC(C)OO(32) + CCCCCOO(38) <=> C[CH]CCCOO(48) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCOO(48) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(38) <=> O(40) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](39) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `[CH2]CC(5) + pentane(2) <=> CCC(168) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(168) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(168) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(168)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(168) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(168) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + C[CH]CC(C)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(42) <=> CCC(168) + CCC(CC)O[O](37)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(168) + CCCCCO[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(38) <=> CCC(168) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(168) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(168)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `[OH](22) + CCC(168) <=> O(40) + [CH2]CC(5)` origin: H_Abstraction rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](37) <=> C=CC(18) + CCC(CC)OO(42)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(48) <=> C=CC(18) + CCCCCOO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(168)` origin: Disproportionation rxn: `CCCO[O](166) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](39)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](188) + CCC[O](188)` origin: Peroxyl_Disproportionation rxn: `CCCOO(171) + C[CH]CCCOO(48) <=> CCCO[O](166) + CCCCCOO(38)` origin: H_Abstraction rxn: `CCCOO(171) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(171) + CC(C[CH]COO)OO(118) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(171)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(171) <=> CCCO[O](166) + CCC(168)` origin: H_Abstraction rxn: `[OH](22) + CCC[O](188) <=> CCCOO(171)` origin: R_Recombination rxn: `CCCOO(171) + CCCC(C)OO(24) <=> O(40) + CCC[O](188) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CCC(CC)OO(42) <=> O(40) + CCC[O](188) + CCC(CC)O[O](37)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CCCCCOO(38) <=> O(40) + CCC[O](188) + CCCCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCCCCOO(38) <=> CCCOO(171) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `CCCOO(171) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](188) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(171) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `OO(21) + CCCOO(171) <=> [O]O(13) + O(40) + CCC[O](188)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(171) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](188) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCC(168) <=> [CH2]CC(5) + CCCOO(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(171)` origin: Disproportionation rxn: `CCCOO(171) + CCCOO(171) <=> O(40) + CCC[O](188) + CCCO[O](166)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1610 reactions. Test model has 1590 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](71) spc: CCOOO[O](82) spc: CCOOOO(86) spc: CCO(89) spc: CCCOOOOCC(90) spc: CCOOOOCC(91) spc: CCOO[O](93) spc: [CH2]CC=C(113) spc: C=CC[CH]C(114) spc: C=[C]CCC(117) spc: [CH]=CCCC(118) spc: [CH]CCCC(119) spc: COO(135) spc: CCCC[CH]O(147) spc: CCC[CH]CO(148) spc: CC[CH]CCO(149) spc: C[CH]CCCO(150) spc: [CH2]CCCCO(151) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=C[O](187) spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)O[O](195) spc: CCCCC(O)O[O](196) spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(97) spc: CC1CCCO1(98) spc: CC=CCCOO(99) spc: C=CCCCOO(100) spc: CC(O)CCC[O](101) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(123) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(161) spc: C=CCC(C)O(164) spc: [CH2]C(C)O(165) spc: CC(O)CCCO[O](167) spc: C=[C]C(184) spc: C[C]C(185) spc: [CH]CC(186) spc: CC(C)O[O](191) spc: CC(C)O(193) spc: CC1COC1C(196) spc: C=COC(C)C(197) spc: C=CCOCC(199) spc: CCCOOO(201) spc: CC[CH]O(203) spc: [CH2]CCO(205) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 656 reactions that the tested model does not have. ❌ rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(57) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](29) <=> [OH](22) + CC=O(72)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[H](8) + C=C(26) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(32) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(32) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(26)` origin: Disproportionation rxn: `oxygen(1) + CC(32) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(32) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(32)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(32) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(33)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(32) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `CC(32) + C[CH]C=CC(45) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC=CC(46) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(32) + [CH2]C=CCC(48) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + CC=[C]CC(49)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(32) + C[C]=CCC(50)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCO[O](30) <=> [OH](22) + CCC=O(68)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](71) <=> CCO[O](29)` origin: 1,2_Insertion_carbene rxn: `CCO[O](29) <=> [O]O(13) + C=C(26)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](29) <=> [CH2]COO(73)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](29) <=> CCOOO[O](82)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + [OH](22) + CC[O](85)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](29) <=> CCOOOO(86)` origin: R_Recombination rxn: `CC(32) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CCC[C](C)OO(78)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CC[CH]C(C)OO(55)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CC(32) + [CH2]C(CCC)OO(56) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(32) + [CH2]CCC(C)OO(58) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC[O](85) + CCC([O])CC(61)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CCO(89) + CCC(=O)CC(38)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC=O(72) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CC=CCC(16) <=> CCOO(34) + C[CH]C=CC(45)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CC=CC(46) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]C=CCC(48) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + CC=[C]CC(49) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(34) + C[C]=CCC(50) <=> CCO[O](29) + CC=CCC(16)` origin: H_Abstraction rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC[O](85) + CCC[O](83)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CCO(89) + CCC=O(68)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC=O(72) + CCCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCO[O](30) <=> CCCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC[O](85) + CC[O](85)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC=O(72) + CCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCO[O](29) <=> CCOOOOCC(91)` origin: R_Recombination rxn: `CCOO(34) + CCC[C](C)OO(78) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CC[CH]C(C)OO(55) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]C(CCC)OO(56) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCC(C)OO(58) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO[O](93) + CCC(CC)OO[O](66) <=> oxygen(1) + CCO[O](29) + CCC(CC)O[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](29) + CCCO[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](29) + CCO[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO(34) + CC[C](CC)OO(101) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]C(CC)OO(39) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CC(CC)OO(40) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(112) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(113) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(114) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(115) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(48) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(116) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(118) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(26) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(52) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(119) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(114) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(48) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(116) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(117) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(118)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(114) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(48) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(116) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(117) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(118) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(56)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(121)` origin: R_Addition_MultipleBond rxn: `CC(32) + CCC(CC)O[O](31) <=> C[CH2](6) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + CC[C](CC)OO(101)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + C[CH]C(CC)OO(39)` origin: H_Abstraction rxn: `CC(32) + [CH2]CC(CC)OO(40) <=> C[CH2](6) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `C[CH]C=CC(45) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(45) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(46) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(46) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(49) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(49) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(50) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(50) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(114) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(114) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(116) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(117) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(118) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CCCOO(35) + C=CC[CH]C(114) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(48)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCC=C(116) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + C=[C]CCC(117) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(35) + [CH]=CCCC(118) <=> CCCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + C=CC[CH]C(114) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](29) + C=CCCC(17) <=> CCOO(34) + [CH2]C=CCC(48)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCC=C(116) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + C=[C]CCC(117) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(34) + [CH]=CCCC(118) <=> CCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](29) + CCCCCO[O](103) <=> oxygen(1) + CC[O](85) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCO[O](29) + CCCCCO[O](103) <=> oxygen(1) + CC=O(72) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](29) + CCCCCO[O](103) <=> oxygen(1) + CCO(89) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `[CH2]CCCC(12) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C=CC[CH]C(114) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](104) <=> [CH2]C=CCC(48) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(117) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(114) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(114) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(116) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(116) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(117) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(118) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(118) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(114) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](103) <=> [CH2]C=CCC(48) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(117) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](29) + CCCCCO[O](103)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(135) <=> CCOO(34)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](85) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + CCO[O](29) <=> CCOO(34)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(136) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(76) <=> CCOO(34)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(73) <=> CCOO(34)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(76) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(73) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(34) <=> OO(21) + C[CH]OO(76)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(34) <=> OO(21) + [CH2]COO(73)` origin: H_Abstraction rxn: `C=CC[CH]C(114) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](31) <=> [CH2]C=CCC(48) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=[C]CCC(117) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(73) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(76) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(73) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(114) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(48) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(76) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `[CH2]COO(73) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CC[O](85) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCC(CC)OO(36) <=> O(62) + CC[O](85) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCC(CC)OO(36) <=> O(62) + CCO[O](29) + CCC([O])CC(61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(134) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(110) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(111) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(134) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(110) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(111) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]OO(76) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(73) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(73) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(138) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(138) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](85) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](29) + CC([O])CC(C)OO(127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCOO(34) <=> O(62) + CC[O](85) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CC[O](85) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(114) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(48) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(114) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(48) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(114) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(48) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=CC[CH]C(114) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(57) <=> [CH2]C=CCC(48) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C=[C]CCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `OO(21) + CCOO(34) <=> [O]O(13) + O(62) + CC[O](85)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(120) <=> CCCCC[O](128)` origin: R_Addition_MultipleBond rxn: `C=O(146) + [CH2]CCC(9) <=> CCCCC[O](128)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](128) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> CCCCC[O](128)` origin: intra_H_migration rxn: `CC[CH]CCO(149) <=> CCCCC[O](128)` origin: intra_H_migration rxn: `CCCCC[O](128) <=> [CH2]CCCCO(151)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](128) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](128) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](128) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](128) <=> CCCCCOOO(160)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](128) <=> C[CH]C=CC(45) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](128) <=> [CH2]CC=CC(46) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](128) <=> [CH2]C=CCC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(49) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128)` origin: H_Abstraction rxn: `C[C]=CCC(50) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(55) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(57) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(56) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(58) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(36) <=> C[CH]C(CC)OO(39) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCC(CC)OO(36) <=> [CH2]CC(CC)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(114)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(48)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(116)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(117)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(118)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(156)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(148)` origin: R_Addition_MultipleBond rxn: `C=CCCC(17) + CCCCC[O](128) <=> C=CC[CH]C(114) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> [CH2]C=CCC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](128) <=> [CH2]CCC=C(116) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(117) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> C=CC[CH]C(114) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]C=CCC(48) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]CCC=C(116) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(117) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(111) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CC[CH]CCOO(122) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCC[CH]COO(121) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> C[CH]CCCOO(123) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> CCCC[CH]OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](128) + CCCCCOO(105) <=> [CH2]CCCCOO(124) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](128)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)[O](64) <=> O(62) + CCCC(C)=O(54)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](128) <=> CCCC(C)=O(54) + CCCCCO(130)` origin: Disproportionation rxn: `CCCC(C)[O](64) + CCCCC[O](128) <=> CCCCC=O(120) + CCCC(C)O(143)` origin: Disproportionation rxn: `CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC[O](128) + CCC(CC)O[O](31)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](128) + CCCCCO[O](103)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + C=CC[CH]C(114)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(33) + [CH2]C=CCC(48)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCC=C(116) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + C=[C]CCC(117) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(33) + [CH]=CCCC(118) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](128) <=> CCC(33) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](128) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CC=CC(C)OO(97) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> C=CCC(C)OO(98) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(69) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(69) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(170) + C=CC[CH]C(114) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + C=CC[CH]C(114) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(48) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + [CH2]C=CCC(48) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(116) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + [CH2]CCC=C(116) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(117) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + C=[C]CCC(117) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(118) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](85) + [CH]=CCCC(118) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(72) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(134)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(110)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]C(CC(C)OO)OO(111) <=> [CH2]CCOO(70) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> C[CH]COO(69) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> CC[CH]OO(100) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(35) + CCCCC[O](128) <=> [CH2]CCOO(70) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](128)` origin: H_Abstraction rxn: `CC=O(72) + CCCCC[O](128) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(72) + CCCCC[O](128) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO[O](92) + CCCCCO[O](103) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(120)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(120)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(153) <=> CCCCC=O(120)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(181) <=> CCCCC=O(120)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(182) <=> CCCCC=O(120)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(120)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(184) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(186) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](187) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(120)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(189) <=> CCCCC=O(120)` origin: R_Recombination rxn: `CCCCC=O(120) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `[CH2]C(C)CCO(190) <=> C[CH]CCCO(150)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(114) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `C=C(26) + C[CH]CO(191) <=> C[CH]CCCO(150)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(192) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(193) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(150)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(149) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCCCO(151) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `CCC[CH]CO(148) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `C[CH]CCCO(150) <=> CCCC[CH]O(147)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(120)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + CC=CCCO(192)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + C=CCCCO(193)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(150) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `CC[CH]CC(7) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + CCCC[CH]O(147) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(120)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(120)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(120) <=> CCCC[CH]OOO(197)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(120) <=> CCCCC([O])OO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + CC=CCCO(192)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> OO(21) + C=CCCCO(193)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(150) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(150) <=> CC(CCCO)OO(199)` origin: R_Recombination rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CC[CH]CC=O(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + C[CH]CCC=O(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCC(33) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(120)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CCCC[C]=O(189)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCC(CC)O[O](31) <=> CCCC=C[O](187) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)O[O](31) <=> CC=CCCO(192) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)O[O](31) <=> C=CCCCO(193) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]C=CC(45) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]C=CC(45) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC=CC(46) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CC=CC(46) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=[C]CC(49) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=[C]CC(49) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=CCC(50) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=CCC(50) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> C[CH]C=CC(45) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(46) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(150) <=> [CH2]C=CCC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(49) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[C]=CCC(50) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCOO(35) + CC[CH]CC=O(184) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCOO(35) + C[CH]CCC=O(186) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCCC=O(120) <=> CCCOO(35) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCCOO(35) + [CH2]CCCC=O(188) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCOO(35) + CCCC[C]=O(189) <=> CCCO[O](30) + CCCCC=O(120)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[C](C)OO(78) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC[C](C)OO(78) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(55) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(57) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(56) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(58) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC[C]=O(189) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[C](CC)OO(101) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[C](CC)OO(101) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]C(CC)OO(39) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]C(CC)OO(39) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CC(CC)OO(40) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CC(CC)OO(40) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(39) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(40) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CCCCC=O(120) + CC(CC(C)OO)O[O](104) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](104) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)O[O](104) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C=CC[CH]C(114) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=CC[CH]C(114) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]C=CCC(48) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCC=C(116) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCC=C(116) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=[C]CCC(117) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=[C]CCC(117) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH]=CCCC(118) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH]=CCCC(118) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120)` origin: Disproportionation rxn: `C=CC[CH]C(114) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(150) <=> [CH2]C=CCC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(116) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=[C]CCC(117) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH]=CCCC(118) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCCO[O](103) <=> CCCC=C[O](187) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[C](CC(C)OO)OO(134) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + C[C](CC(C)OO)OO(134) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC([CH]C(C)OO)OO(110) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CC([CH]C(C)OO)OO(110) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]C(CC(C)OO)OO(111) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]C(CC(C)OO)OO(111) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(110) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(111) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCC[CH]O(147) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + CCCC[CH]OO(138) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC[CH]OO(138) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(147) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](128) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(150) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(122) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(121) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(123) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(138) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(124) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(147) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(150) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCO[O](30) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]COO(69) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]COO(69) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCOO(70) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCOO(35) + C[CH]CCCO(150) <=> CCCO[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(69) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `[CH2]CCOO(70) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CC[CH]CC=O(184) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> C[CH]CCC=O(186) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> [CH2]CCCC=O(188) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(120) + CCCCC[O](128) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(147) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(147) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](128) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(147) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](128) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](187) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + CC[CH]CC=O(184) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + C[CH]CCC=O(186) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + CCCC=C[O](187) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + [CH2]CCCC=O(188) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[O](85) + CCCC[C]=O(189) <=> CC=O(72) + CCCCC=O(120)` origin: Disproportionation rxn: `CC=O(72) + C[CH]CCCO(150) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(72) + C[CH]CCCO(150) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCCO(150) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150)` origin: H_Abstraction rxn: `CCCCC=O(120) + C[CH]CCCO(150) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC=O(120) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC=O(120) + CCC(CC)OO(36)` origin: Peroxyl_Termination rxn: `CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(120) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](103) <=> oxygen(1) + OO(21) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `CCCOO[O](92) + CCCCCO[O](103) <=> oxygen(1) + CCCOO(35) + CCCCC=O(120)` origin: Peroxyl_Termination The tested model has 636 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42)` origin: H_Abstraction rxn: `CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCOO(48) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OODumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(120) spc: CCCCC[O](128) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](29) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(34)` origin: R_Recombination rxn: `CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34)` origin: H_Abstraction rxn: `CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + C[CH]CC(C)OO(57) <=> CCO[O](29) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CCOO(70) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34)` origin: H_Abstraction rxn: `CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation rxn: `CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](128)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](29) <=> [OH](22) + CC=O(72)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(72)` origin: Peroxyl_Termination rxn: `CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](103) <=> [OH](22) + CCCCC=O(120)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(120)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120)` origin: Disproportionation rxn: `CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](128) <=> C[CH]CCCO(150)` origin: intra_H_migration rxn: `[CH2]CCOO(70) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:27 Current: Execution time (DD:HH:MM:SS): 00:00:01:26 Reference: Memory used: 2910.54 MB Current: Memory used: 2904.10 MB
nitrogen Failed Core Comparison ❌ Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 360 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: `HNO(48) + HCO(13) <=> NO(38) + CH2O(18)` origin: H_Abstraction
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 983 reactions. ❌ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) The tested model has 2 reactions that the original model does not have. ❌ rxn: `HNO(48) + HCO(13) <=> NO(38) + CH2O(18)` origin: H_Abstraction rxn: `HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18)` origin: Disproportionation Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:24 Current: Execution time (DD:HH:MM:SS): 00:00:02:31 Reference: Memory used: 2768.79 MB Current: Memory used: 2758.50 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:56 Current: Execution time (DD:HH:MM:SS): 00:00:00:56 Reference: Memory used: 2877.81 MB Current: Memory used: 2867.86 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:36 Current: Execution time (DD:HH:MM:SS): 00:00:00:36 Reference: Memory used: 2942.17 MB Current: Memory used: 2960.63 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:26 Current: Execution time (DD:HH:MM:SS): 00:00:02:24 Reference: Memory used: 3496.43 MB Current: Memory used: 3475.46 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:06:01 Current: Execution time (DD:HH:MM:SS): 00:00:06:13 Reference: Memory used: 3411.87 MB Current: Memory used: 3459.31 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(29) spc: CCO[O](36) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(154) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(152) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(191) The original model has 88 reactions that the tested model does not have. ❌ rxn: `CCO[O](36) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](62)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(100)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(29) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(29) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(29) <=> CCCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](24) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](24) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](44) <=> [CH2]CCC(C)O(132)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](21) <=> C=CC(18) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](24) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(37) <=> C=CC(18) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(158)` origin: Disproportionation rxn: `CCCO[O](154) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](24) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCC(C)O[O](21) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](44)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(162)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](21) <=> C=CCC(C)O(152) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(37) <=> C=CCC(C)O(152) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(158) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(126) + C=CC(18)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(162) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](24) + CCC[O](179) <=> CCCOO(162)` origin: R_Recombination rxn: `CCCOO(162) + CCCC(C)OO(26) <=> O(42) + CCC[O](179) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(162) <=> [O]O(13) + O(42) + CCC[O](179)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](24) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `CCCOO(162) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(162) + CCCOO(162) <=> O(42) + CCC[O](179) + CCCO[O](154)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](21) <=> CCC=O(180) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(18)` origin: R_Addition_MultipleBond rxn: `C=O(191) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(37) <=> CCC=O(180) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[OH](24) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(158)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(162)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](70) spc: COO(96) spc: [CH2]COCCC(144) spc: C[CH]COCC(146) spc: [CH2]CCOCC(147) spc: CCCOCC(149) spc: CC[CH]COO(151) spc: C[CH]C(C)OO(152) spc: CCC(C)C=O(153) spc: CCC1OC1C(154) spc: CCC=C(C)OO(155) spc: CCC=COO(156) spc: C=CC(C)OO(157) spc: CCC(O)C(C)[O](158) spc: CC=C(CC)OO(165) spc: C=CC(CC)OO(166) spc: CC=COO(167) spc: CCC([O])C(C)O(168) spc: CCC(O[O])C(C)OO(169) spc: CCC(OO)C(C)O[O](170) spc: [CH]C(174) spc: O-2(175) spc: CCC1CO1(176) spc: CC1OC1C(177) spc: CC1[CH]O1(178) spc: CC[C]1OC1C(179) spc: CCC1[CH]O1(180) spc: CCC1O[C]1C(181) spc: [CH2]C1OC1C(182) spc: C[CH]C1OC1C(183) spc: [CH2]C1OC1CC(184) spc: [CH2]CC1OC1C(185) spc: CC=CC(186) spc: C=CC(C)C(187) spc: [CH2]C=CC(188) spc: C[CH]C=CC(190) spc: [CH]=CCC(192) spc: CC=[C]CC(193) spc: C[C]=CCC(194) spc: CC[C]CC(195) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(103) spc: C=C(C)OC(C)OO(104) spc: CC(O)=CC(C)OO(105) spc: C=C(O)CC(C)OO(106) spc: CC1CC(C)(O)OO1(107) spc: CC(=O)CC(C)[O](108) spc: C[CH]CC(C)=O(109) spc: CC(=O)CC(C)O[O](110) spc: C=C(C)[O](111) spc: CC(=O)C[CH]OO(112) spc: C[C](CC(C)=O)OO(113) spc: CC([O])=CC(C)OO(115) spc: [CH2]C(CC(C)=O)OO(116) spc: CC(C[C]=O)OO(117) spc: C=C([O])CC(C)OO(118) spc: C=C(C)O(119) spc: C=COO(120) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(149) spc: [CH2]CO(151) spc: C=CCC(C)O(152) spc: [CH2]C(C)O(153) spc: CC(O)CCCO[O](155) spc: CC(O)CCCOO(163) spc: C=[C]C(171) spc: C[C]C(173) spc: [CH]CC(174) spc: CC(C)O[O](178) spc: CC(C)O(182) spc: CC1COC1C(183) spc: C=COC(C)C(184) spc: C=CCOCC(186) spc: C=O(191) spc: CC[CH]O(192) spc: C[CH]CO(193) spc: [CH2]CCO(194) spc: C=CCCO(196) spc: C=CC=CC(197) spc: C=CCC=C(198) spc: C=CCC(C)[O](199) spc: C=CC[CH]O(200) spc: C=CC[C](C)O(201) spc: C=C[CH]C(C)O(202) spc: [CH2]C(O)CC=C(203) spc: C=[C]CC(C)O(204) spc: [CH]=CCC(C)O(205) spc: C[C]CC(C)O(206) spc: [CH]CCC(C)O(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: CCC1OOC1C(226) spc: C=COOCCC(227) spc: C=COC(O)CC(228) spc: CC=COOCC(229) spc: CC=COC(C)O(230) spc: CC1COO1(231) spc: C=COOC(232) spc: C=COCO(233) spc: CC1CCO1(235) spc: CC1COC1(236) spc: C=CCOC(237) spc: CCCOOCC(238) spc: CCC1COO1(239) spc: CC=COOC(240) spc: CC=COCO(241) spc: C1COO1(243) spc: [CH2]OCC(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 494 reactions that the tested model does not have. ❌ rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](62)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](19)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](35) <=> [OH](21) + CCC=O(50)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](68) <=> CCO[O](36)` origin: 1,2_Insertion_carbene rxn: `CCO[O](36) <=> [O]O(13) + C=C(31)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](36) <=> C[CH]OO(63)` origin: intra_H_migration rxn: `CCO[O](36) <=> [CH2]COO(69)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](36) <=> CCOOO[O](70)` origin: R_Recombination rxn: `CCOO(72) + CC[C](CC)OO(55) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CC(CC)OO(30) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCC[C](C)OO(65) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]C(CCC)OO(47) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCC(C)OO(49) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `oxygen(1) + [OH](21) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(96) <=> CCOO(72)` origin: 1,2_Insertion_carbene rxn: `[OH](21) + CC[O](97) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + CCO[O](36) <=> CCOO(72)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(92) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(63) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(69) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(63) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(69) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)OO(23) <=> O(40) + CC[O](97) + CCC(CC)O[O](19)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCC(CC)OO(23) <=> O(40) + CCO[O](36) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CC[O](97) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CC[O](97) + CCCCCO[O](71)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CCO[O](36) + CCCCC[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(63) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(69) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(63) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(69) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCCOO(60) + CCCC(C)[O](62) <=> CCCO[O](35) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](62) <=> C[CH]COO(51) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](62) <=> CC[CH]OO(54) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCOO(60) + CCCC(C)[O](62) <=> [CH2]CCOO(52) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](62) <=> CCO[O](36) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](62) <=> C[CH]OO(63) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](62) <=> [CH2]COO(69) + CCCC(C)O(108)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](107) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(143) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(144) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]OCC(145) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `C[CH]COCC(146) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `[CH2]CCOCC(147) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[OH](21) + CCC(37) <=> O(40) + C[CH]C(32)` origin: H_Abstraction rxn: `C[CH]O(123) + CCO[O](36) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + CCO[O](36) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]OO(63) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + C[CH]OO(63) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]COO(69) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + [CH2]COO(69) <=> CC=O(100) + CCOO(72)` origin: Disproportionation rxn: `C[CH]C(32) + CCCC(C)O(108) <=> CCC(37) + CCCC(C)[O](62)` origin: H_Abstraction rxn: `CCC(37) + CCCC(C)[O](62) <=> [CH2]CC(5) + CCCC(C)O(108)` origin: H_Abstraction rxn: `[CH2](3) + CC[CH]COO(151) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC(C)C=O(153)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(137) <=> CC[CH]C(C)OO(46)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(155) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(139) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(156) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(157) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCC[C](C)OO(65)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(47) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(49) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) <=> CCC(O)C(C)[O](158)` origin: intra_OH_migration rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> C[CH]C(CC)OO(29)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(152) <=> C[CH]C(CC)OO(29)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(29) <=> [OH](21) + CCC(C)C=O(153)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(165) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(166) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(167) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(29) <=> CC[C](CC)OO(55)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(30) <=> C[CH]C(CC)OO(29)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(30) <=> C[CH]C(CC)OO(29)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(29) <=> CCC([O])C(C)O(168)` origin: intra_OH_migration rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCC=C(C)OO(155)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> CCC(O[O])C(C)OO(169)` origin: R_Recombination rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> [O]O(13) + CC=C(CC)OO(165)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> [O]O(13) + C=CC(CC)OO(166)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> CCC(OO)C(C)O[O](170)` origin: R_Recombination rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CC[C](CC)OO(55) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(30) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CC[C](CC)OO(55) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(30) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCC[C](C)OO(65) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCC[C](C)OO(65) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(140) + pentane(2)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCCCCOO(90)` origin: Disproportionation rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> C=CC[CH]C(81) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC=C(84) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=[C]CCC(85) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH]=CCCC(86) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(29) <=> C=CC[CH]C(81) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(83) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCC=C(84) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C=[C]CCC(85) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH]=CCCC(86) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC[CH]COO(75) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCC[CH]OO(94) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCCOO(78) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC[CH]COO(75) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCC[CH]OO(94) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCCOO(78) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]COO(51) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CC[CH]OO(54) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCOO(52) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[CH]COO(51) + CCC(CC)OO(23) <=> CCCOO(60) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(29) <=> CC[CH]OO(54) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCOO(52) + CCC(CC)OO(23) <=> CCCOO(60) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC=O(100) + CC[CH]C(C)OO(46) <=> C=C[O](121) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(100) + CC[CH]C(C)OO(46) <=> C[C]=O(122) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(100) + C[CH]C(CC)OO(29) <=> C=C[O](121) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=O(100) + C[CH]C(CC)OO(29) <=> C[C]=O(122) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC(37) + CC[CH]C(C)OO(46) <=> C[CH]C(32) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC(37) + C[CH]C(CC)OO(29) <=> C[CH]C(32) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH]C(174) + CCC=O(50) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `O-2(175) + CC=CCC(16) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(176) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(178) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(179) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(180) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(181) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(182) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(183) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(184) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(185) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH2](3) + CC=CC(186) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(186) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(187) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(188) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(189) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(190) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(191) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(192) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(83) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(193) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(194) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(195) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(87) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + CC[C]1OC1C(179) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(181) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(183) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(184) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(185) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C=CC(190) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(191) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(83) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(193) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(194) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140)` origin: Disproportionation rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(179) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(181) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(183) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(184) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(185) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(190) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(191) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(83) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(193) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(194) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(190) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(190) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(190) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC=[C]CC(193) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[C]=CCC(194) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C1OC1CC(184) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC1OC1C(185) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(190)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC=CC(191) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `CCC(37) + CC=[C]CC(193) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(37) + C[C]=CCC(194) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(190) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(193) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCCOO(60) + CC[C]1OC1C(179) <=> CCCO[O](35) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(60) + CCC1O[C]1C(181) <=> CCCO[O](35) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C1OC1C(183) <=> CCCO[O](35) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]C1OC1CC(184) <=> CCCO[O](35) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]CC1OC1C(185) <=> CCCO[O](35) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCO[O](35) + CC=CCC(16) <=> CCCOO(60) + C[CH]C=CC(190)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]CC=CC(191) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + [CH2]C=CCC(83) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + CC=[C]CC(193) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(60) + C[C]=CCC(194) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(65) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(65) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(179) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(181) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(183) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(190) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(190) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=[C]CC(193) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[C]=CCC(194) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(179)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(181)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(183)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(184)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(185)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(190)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(191)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(193)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(194)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(103)` origin: R_Addition_MultipleBond rxn: `CC[C]1OC1C(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C=CC[CH]C(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(190) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(190) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(191) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(94) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(94) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]COO(51) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(51) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(54) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(54) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(52) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(52) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](97)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(63) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(63) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(69) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(69) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> CC[C]1OC1C(179) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> CCC1O[C]1C(181) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> C[CH]C1OC1C(183) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]C1OC1CC(184) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]CC1OC1C(185) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](62) <=> C[CH]C=CC(190) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]CC=CC(191) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]C=CCC(83) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CC=[C]CC(193) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62)` origin: H_Abstraction rxn: `C[C]=CCC(194) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62)` origin: H_Abstraction rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(108)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(123) + CC[C]1OC1C(179) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + CCC1O[C]1C(181) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]C1OC1C(183) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]C1OC1CC(184) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]CC1OC1C(185) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + CC[C]1OC1C(179) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + CCC1O[C]1C(181) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C1OC1C(183) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C1OC1CC(184) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC1OC1C(185) <=> CC=O(100) + CCC1OC1C(154)` origin: Disproportionation rxn: `C=C[O](121) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](121) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(122) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(122) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]C=CC(190) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]CC=CC(191) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]C=CCC(83) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + CC=[C]CC(193) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(123) + C[C]=CCC(194) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C=CC(190) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC=CC(191) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C=CCC(83) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + CC=[C]CC(193) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[C]=CCC(194) <=> CC=O(100) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(179) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(181) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(190) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(83) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(193) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[C]=CCC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[CH]C(32) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(32) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(179) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(181) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(190) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=[C]CC(193) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[C]=CCC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(181) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(190) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(193) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CC[C]1OC1C(179) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CCC1O[C]1C(181) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C1OC1C(183) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(185) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(29) <=> C[CH]C=CC(190) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(191) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(83) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=[C]CC(193) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[C]=CCC(194) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(163) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(164) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(179) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(179) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(181) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(183) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(185) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C=CC(190) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(190) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(191) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(191) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](113) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71)` origin: Peroxyl_Disproportionation rxn: `OOO(114) + CCCOO(60) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1043 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](24) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(37) <=> C=CC(18) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCC(C)O[O](21) <=> C=CCC(C)O(152) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + C[CH]CC(C)OO(37) <=> C=CCC(C)O(152) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(158) + C=CCC(C)O(152)` origin: Disproportionation rxn: `C=CCC(C)O(152) <=> CC=O(126) + C=CC(18)` origin: Retroene rxn: `CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(162) + C=CCC(C)O(152)` origin: Disproportionation rxn: `[OH](24) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC[O](179) + CCCC(C)O[O](21) <=> CCC=O(180) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(191) + C[CH2](6) <=> CCC[O](179)` origin: R_Addition_MultipleBond rxn: `CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2)` origin: Disproportionation rxn: `CCC[O](179) + C[CH]CC(C)OO(37) <=> CCC=O(180) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[OH](24) + CCC[O](179) <=> O(42) + CCC=O(180)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(158)` origin: Disproportionation rxn: `CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(162)` origin: Disproportionation rxn: `[C-]#[O+](102) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107)` origin: Korcek_step1 rxn: `[OH](24) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(52) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(114) + [CH2]C(C)OO(55) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCCC(C)OO(26) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCC(C)OO(26) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](21) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(26)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(26) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCC(C)OO(26) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(26) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(26) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](21) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCCC(C)O[O](21) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CCC[C](C)OO(54) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CC[CH]C(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CC[CH]C(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(36) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(36) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(26)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27)` origin: Disproportionation rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(123)` origin: R_Addition_MultipleBond rxn: `[OH](24) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `C=CC[CH]C(64) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(64) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(76) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(76) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> CC(=O)CC(C)O[O](110) + CCCC(C)OO(26)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> C[C](CC(C)=O)OO(113) + CCCC(C)OO(26)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(29) spc: CCO[O](36) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(154) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(152) spc: CCC[O](179) spc: CCC=O(180) spc: C=O(191) The original model has 88 reactions that the tested model does not have. ❌ rxn: `CCO[O](36) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](62)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(100)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](35) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(29) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(29) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(60) + C[CH]C(CC)OO(29) <=> CCCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:41 Current: Execution time (DD:HH:MM:SS): 00:00:00:42 Reference: Memory used: 2684.47 MB Current: Memory used: 2694.93 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:07 Current: Execution time (DD:HH:MM:SS): 00:00:03:06 Reference: Memory used: 3637.67 MB Current: Memory used: 3621.29 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:44 Current: Execution time (DD:HH:MM:SS): 00:00:00:45 Reference: Memory used: 2867.77 MB Current: Memory used: 2874.46 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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ssun30 commented 1 week ago

Hi all, @rwest @JacksonBurns @mjohnson541

After some discussion with Richard, we laid out the following list of actions for deploying this PR and its sister PR on RMG-database:

The echem PR has been pretty mature and stable at this point, we hope we could have it deployed by the end of the week. The list will be updated as we progress through each step.

JacksonBurns commented 1 week ago

So after you finish this checklist will users be able to use RMG-electrocat? Or will they have to wait for the development version of RMS that you are using to be merged into RMS main?

I will note that the PR you are waiting on (#2687) is currently mostly in progress by me in #2694, and I not able to get the new juliacall code to work. I have currently made RMS optional (see #2735) and intend to just get the Python 3.9 upgrade to work first, and then go back and add RMS back after.

Perhaps we need to Zoom...

rwest commented 1 week ago

So after you finish this checklist will users be able to use RMG-electrocat? Or will they have to wait for the development version of RMS that you are using to be merged into RMS main?

The idea is that they would be able to use it. Until the next release of course, users would have to be using the "install from source" or developer docker version.

@ssun30 please add to the checklist (and then add a commit to this PR to do it) editing the "install from source" instructions for users so that they use the appropriate marcus_development branch of RMS. (maybe we should pick a better name for it, @mjohnson541 ? this is essentially a branch of RMS for use by main RMG)

JacksonBurns commented 1 week ago

I am confused, the current installation instructions still say to use the version of julia we install from conda-forge, but this update requires using julia installed via juliaup (i.e. what we are doing in #2687)?

rwest commented 1 week ago

I think this PR doesn't change how we install Julia. (Just which branch of RMS is used). We deliberately separated out all the Julia issues to avoid PR dependency stalemate.

rwest commented 1 week ago

I've renamed the RMS branch that this follows to be for_rmg instead of marcus_development. We used this name previously (Summer 2023) when we temporarily needed to avoid the main RMS branch. I updated the CI and documentation to match.

ssun30 commented 1 week ago

I've renamed the RMS branch that this follows to be for_rmg instead of marcus_development. We used this name previously (Summer 2023) when we temporarily needed to avoid the main RMS branch. I updated the CI and documentation to match.

The RMG_DATABASE_BRANCH environment variable in the CI was set at the wrong location (under the build-osx job) in commit 564c62c which causes the CI to fail because the build-and-test-linux job still uses main. It should be set as a global environment variable and I have amended this commit.

github-actions[bot] commented 1 week ago

Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:04 Current: Execution time (DD:HH:MM:SS): 00:00:01:08 Reference: Memory used: 2760.99 MB Current: Memory used: 2770.39 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Failed Edge Comparison ❌ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅ Non-identical thermo! ❌ original: `C1=CC2C=CC=1C=C2` tested: `C1=CC2C=CC=1C=C2` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 164.90| 80.93| 22.21| 28.97| 35.25| 40.69| 48.70| 53.97| 64.36| | 129.39| 79.85| 22.98| 30.09| 36.61| 42.21| 50.22| 55.39| 65.95| thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene) thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene) Non-identical kinetics! ❌ original: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.00| -0.74| 0.70| 1.71| 3.07| 3.97| 5.33| 6.15| |k(T): | 4.24| 4.69| 5.05| 5.33| 5.79| 6.14| 6.78| 7.23| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.44| -4.08| -2.05| -0.69| 1.02| 2.06| 3.46| 4.18| |k(T): | 5.77| 5.83| 5.88| 5.92| 5.97| 6.02| 6.10| 6.16| kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.17| -3.66| -1.56| -0.16| 1.60| 2.65| 4.05| 4.75| |k(T): | 4.06| 4.76| 5.18| 5.46| 5.81| 6.02| 6.30| 6.44| kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -31.23| -21.91| -16.23| -12.40| -7.51| -4.50| -0.31| 1.91| |k(T): | -5.30| -2.46| -0.68| 0.57| 2.21| 3.28| 4.87| 5.80| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -27.24| -18.91| -13.84| -10.40| -6.02| -3.30| 0.48| 2.51| |k(T): | -1.38| 0.48| 1.67| 2.52| 3.68| 4.45| 5.66| 6.39| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation tested: rxn: `[CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -11.95| -7.61| -5.01| -3.27| -1.10| 0.20| 1.93| 2.80| |k(T): | -0.49| 0.99| 1.87| 2.46| 3.19| 3.64| 4.23| 4.52| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.28| -7.86| -5.21| -3.44| -1.23| 0.10| 1.87| 2.75| |k(T): | -0.66| 0.85| 1.76| 2.37| 3.13| 3.58| 4.19| 4.49| kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` kinetics: `Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")` Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0 Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.44| -21.32| -15.76| -12.01| -7.22| -4.26| -0.16| 2.03| |k(T): | -4.51| -1.87| -0.20| 0.96| 2.51| 3.52| 5.03| 5.92| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -32.11| -22.57| -16.76| -12.84| -7.84| -4.76| -0.49| 1.78| |k(T): | -6.18| -3.12| -1.20| 0.13| 1.88| 3.01| 4.70| 5.67| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -33.97| -23.97| -17.88| -13.77| -8.54| -5.32| -0.86| 1.50| |k(T): | -8.04| -4.52| -2.32| -0.81| 1.18| 2.46| 4.32| 5.39| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.48| -21.35| -15.79| -12.03| -7.23| -4.28| -0.16| 2.03| |k(T): | -4.55| -1.90| -0.23| 0.94| 2.49| 3.50| 5.02| 5.92| kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation tested: rxn: `C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83)` origin: Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.49| -12.98| -9.00| -6.29| -2.81| -0.64| 2.42| 4.08| |k(T): | 3.96| 4.60| 5.07| 5.43| 5.98| 6.39| 7.11| 7.60| kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")` kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:07 Current: Execution time (DD:HH:MM:SS): 00:00:02:22 Reference: Memory used: 2892.59 MB Current: Memory used: 2884.90 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](30) spc: CCOO(35) spc: CCCCC=O(114) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](189) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(42) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](31) <=> CCO[O](30) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + CCCOO(34) <=> CCOO(35) + CCCO[O](29)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(73) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(34) + CCCCCOO(105) <=> O(62) + CCCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](30) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + O(62) + CC=O(69)` origin: Peroxyl_Termination rxn: `CCCO[O](29) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](29) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(114)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(114)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(114)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(73) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](36) <=> C[CH]CCCOO(48)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> oxygen(1) + CCCCCOO(39)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(39) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(39)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(39) <=> C[CH]CCCOO(48) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CCCCCOO(39) <=> CCCCCO[O](36) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(39)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(48) <=> CC=CCC(16) + CCCCCOO(39)` origin: Disproportionation rxn: `C[CH]CCCOO(48) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(39)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(38)` origin: H_Abstraction rxn: `CCCCCO[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(39)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `OO(21) + C[CH]CCCOO(48) <=> [O]O(13) + CCCCCOO(39)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(39) <=> CCCCCO[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(118) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(33) + CCCCCOO(39) <=> C[CH]CCCOO(48) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(33) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(39) <=> C[CH]CCCOO(48) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(39) <=> O(41) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(41) + CCCC(C)[O](40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(41) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(41) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(41) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](40) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](36) <=> C=CC(18) + CCCCCOO(39)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](35) <=> C=CC(18) + CCC(CC)OO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(33) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(48) <=> C=CC(18) + CCCCCOO(39)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(33)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(38) <=> CCC(170) + CCC(CC)O[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(39) <=> CCC(170) + CCCCCO[O](36)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(39) <=> CCC(170) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(118)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170)` origin: H_Abstraction rxn: `[OH](22) + CCC(170) <=> O(41) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170)` origin: Disproportionation rxn: `CCCO[O](167) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(41) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](167) <=> oxygen(1) + [OH](22) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](189) + CCCC(C)[O](40)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](167) + CCCO[O](167) <=> oxygen(1) + CCC[O](189) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `CCCOO(174) + C[CH]CCCOO(48) <=> CCCO[O](167) + CCCCCOO(39)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(174) + CC(C[CH]COO)OO(118) <=> CCCO[O](167) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](167) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(174) <=> CCCO[O](167) + CCC(170)` origin: H_Abstraction rxn: `[OH](22) + CCC[O](189) <=> CCCOO(174)` origin: R_Recombination rxn: `CCCOO(174) + CCCC(C)OO(24) <=> O(41) + CCC[O](189) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCC(CC)OO(38) <=> O(41) + CCC[O](189) + CCC(CC)O[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCCCOO(39) <=> O(41) + CCC[O](189) + CCCCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCCCCOO(39) <=> CCCOO(174) + C[CH]CCCOO(48)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(41) + CCC[O](189) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)OO(121) <=> O(41) + CCC[O](189) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(174) <=> [O]O(13) + O(41) + CCC[O](189)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(93) + CCC(170) <=> [CH2]CC(5) + CCCOO(174)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `CCCOO(174) + CCCOO(174) <=> O(41) + CCC[O](189) + CCCO[O](167)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1613 reactions. Test model has 1590 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](68) spc: CCOOO[O](81) spc: CCOOOO(84) spc: CCO(87) spc: CCOOOOCC(90) spc: CCCOOOOCC(91) spc: CCOO[O](92) spc: [CH2]CC=C(107) spc: C=CC[CH]C(108) spc: C=[C]CCC(111) spc: [CH]=CCCC(112) spc: [CH]CCCC(113) spc: COO(138) spc: CCCC[CH]O(154) spc: CCC[CH]CO(155) spc: CC[CH]CCO(156) spc: C[CH]CCCO(157) spc: [CH2]CCCCO(158) spc: [CH2]C(C)CCO(181) spc: CC=CCCO(183) spc: C=CCCCO(184) spc: CCCC=CO(187) spc: [CH2]CC=O(188) spc: CC[CH]CC=O(189) spc: [CH2]CCC=O(190) spc: C[CH]CCC=O(191) spc: CCCC=C[O](192) spc: [CH2]CCCC=O(193) spc: CCCC[C]=O(194) spc: CC(CCCO)O[O](195) spc: CC(CCCO)OO(196) spc: CCCCC(O)O[O](197) spc: CCCC[CH]OOO(198) spc: CCCCC([O])OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(103) spc: CC1CCCO1(104) spc: CC=CCCOO(105) spc: C=CCCCOO(106) spc: CC(O)CCC[O](107) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(114) spc: CC(=O)CCCOO(115) spc: CC([CH]CCOO)OO(116) spc: [CH2]C(CCCOO)OO(117) spc: CC(C[CH]COO)OO(118) spc: CC(CCC=O)OO(119) spc: CC(CCCO[O])OO(120) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(122) spc: OOCCCCOO(129) spc: CC(CCC[O])OO(130) spc: OO[CH]CCCOO(131) spc: C[C](CCCOO)OO(132) spc: CC(CC[CH]OO)OO(133) spc: OOC[CH]CCOO(134) spc: [CH2]C(COO)C(C)OO(135) spc: CC(CC1CO1)OO(136) spc: CC1CC(COO)O1(137) spc: CC(C=CCOO)OO(138) spc: CC(CC=COO)OO(139) spc: CC(CC(O)C[O])OO(141) spc: CC([O])CC(O)COO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(160) spc: C=CCC(C)O(163) spc: [CH2]C(C)O(164) spc: CC(O)CCCO[O](166) spc: C=[C]C(182) spc: C[C]C(183) spc: [CH]CC(184) spc: CC(C)O[O](188) spc: CC(C)O(193) spc: CC1COC1C(194) spc: C=COC(C)C(195) spc: C=CCOCC(197) spc: CCCOOO(201) spc: CC[CH]O(203) spc: [CH2]CCO(205) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 660 reactions that the tested model does not have. ❌ rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(42) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](31) <=> CCO[O](30) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + CCCOO(34) <=> CCOO(35) + CCCO[O](29)` origin: H_Abstraction rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](30) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(114)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(73) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `[H](8) + C=C(26) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(33) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(33) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(26)` origin: Disproportionation rxn: `oxygen(1) + CC(33) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(32)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(33) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(33)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(33) + C[CH]C=CC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC=CC(52) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]C=CCC(54) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + CC=[C]CC(55)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + C[C]=CCC(56)` origin: H_Abstraction rxn: `[CH2](3) + CO[O](68) <=> CCO[O](30)` origin: 1,2_Insertion_carbene rxn: `CCO[O](30) <=> [O]O(13) + C=C(26)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](30) <=> [CH2]COO(70)` origin: intra_H_migration rxn: `CCCO[O](29) <=> [OH](22) + CCC=O(71)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](30) <=> CCOOO[O](81)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + [OH](22) + CC[O](83)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](30) <=> CCOOOO(84)` origin: R_Recombination rxn: `CC(33) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CCC[C](C)OO(78)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CC[CH]C(C)OO(40)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CC(33) + [CH2]C(CCC)OO(41) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCC(C)OO(43) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](30) + CCC(CC)O[O](31) <=> oxygen(1) + CC[O](83) + CCC([O])CC(64)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCC(CC)O[O](31) <=> oxygen(1) + CCO(87) + CCC(=O)CC(44)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCC(CC)O[O](31) <=> oxygen(1) + CC=O(69) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CC=CCC(16) <=> CCOO(35) + C[CH]C=CC(51)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CC=CC(52) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]C=CCC(54) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + CC=[C]CC(55) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(35) + C[C]=CCC(56) <=> CCO[O](30) + CC=CCC(16)` origin: H_Abstraction rxn: `CCO[O](30) + CCO[O](30) <=> oxygen(1) + CC[O](83) + CC[O](83)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCO[O](30) <=> oxygen(1) + CC=O(69) + CCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCO[O](30) <=> CCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](30) + CCCO[O](29) <=> oxygen(1) + CC[O](83) + CCC[O](85)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCCO[O](29) <=> oxygen(1) + CC=O(69) + CCCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCO[O](29) <=> oxygen(1) + CCO(87) + CCC=O(71)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCO[O](29) <=> CCCOOOOCC(91)` origin: R_Recombination rxn: `CCOO(35) + CCC[C](C)OO(78) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CC[CH]C(C)OO(40) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]C(CCC)OO(41) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCC(C)OO(43) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO[O](92) + CCC(CC)OO[O](67) <=> oxygen(1) + CCO[O](30) + CCC(CC)O[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCOO[O](92) <=> oxygen(1) + CCO[O](30) + CCO[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCCOO[O](93) <=> oxygen(1) + CCO[O](30) + CCCO[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO(35) + CC[C](CC)OO(101) <=> CCO[O](30) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]C(CC)OO(45) <=> CCO[O](30) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CC(CC)OO(46) <=> CCO[O](30) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(106) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(107) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(108) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(109) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(54) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(110) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(111) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(112) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(26) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(58) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(113) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(108) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(54) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(110) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(111) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(112)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(108) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(54) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(110) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(111) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(112) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(41)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(115)` origin: R_Addition_MultipleBond rxn: `CC(33) + CCC(CC)O[O](31) <=> C[CH2](6) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(36) <=> CC(33) + CC[C](CC)OO(101)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(36) <=> CC(33) + C[CH]C(CC)OO(45)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC(CC)OO(46) <=> C[CH2](6) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(55) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(56) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(108) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(111) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(112) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(111) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CCOO(35) + C=CC[CH]C(108) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](30) + C=CCCC(17) <=> CCOO(35) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCC=C(110) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(35) + C=[C]CCC(111) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(35) + [CH]=CCCC(112) <=> CCO[O](30) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](30) + CCCCCO[O](104) <=> oxygen(1) + CC[O](83) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](30) + CCCCCO[O](104) <=> oxygen(1) + CC=O(69) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](30) + CCCCCO[O](104) <=> oxygen(1) + CCO(87) + CCCCC=O(114)` origin: Peroxyl_Termination rxn: `CCCOO(34) + C=CC[CH]C(108) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](29) + C=CCCC(17) <=> CCCOO(34) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]CCC=C(110) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(34) + C=[C]CCC(111) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(34) + [CH]=CCCC(112) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(45) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(45) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(46) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(46) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C=CC[CH]C(108) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(108) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(111) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(111) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(112) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(112) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(54) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(54) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCOO[O](92) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](30) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(138) <=> CCOO(35)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](83) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + CCO[O](30) <=> CCOO(35)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(135) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(76) <=> CCOO(35)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(70) <=> CCOO(35)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(76) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(70) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(35) <=> OO(21) + C[CH]OO(76)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(35) <=> OO(21) + [CH2]COO(70)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](31) <=> [CH2]C=CCC(54) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(70) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(76) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(70) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(76) + CCCOO(34) <=> CCOO(35) + CCCO[O](29)` origin: H_Abstraction rxn: `[CH2]COO(70) + CCCOO(34) <=> CCOO(35) + CCCO[O](29)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CC[O](83) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCC(CC)OO(36) <=> O(62) + CC[O](83) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCC(CC)OO(36) <=> O(62) + CCO[O](30) + CCC([O])CC(64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(134) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(134) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]CCOO(116) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(115) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(117) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(137) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(118) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(116) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(115) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(117) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(137) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(118) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]OO(76) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(70) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(70) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCOO(35) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](83) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](30) + CC([O])CC(C)OO(129)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CC[O](83) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCOO(35) <=> O(62) + CC[O](83) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(108) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(108) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(42) <=> [CH2]C=CCC(54) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(108) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(54) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(111) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `OO(21) + CCOO(35) <=> [O]O(13) + O(62) + CC[O](83)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(114) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `C=O(153) + [CH2]CCC(9) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CC[CH]CCO(156) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CCCCC[O](127) <=> [CH2]CCCCO(158)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> CCCCCOOO(161)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(52) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(42) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(41) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> C[CH]C(CC)OO(45) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(36) <=> [CH2]CC(CC)OO(46) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> C=CC[CH]C(108) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]C=CCC(54) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]CCC=C(110) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(108)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(110)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(111)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(112)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(150)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(155)` origin: R_Addition_MultipleBond rxn: `C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(108) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(110) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(123) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(124) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(116) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(115) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(117) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(137) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(118) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)[O](61) <=> O(62) + CCCC(C)=O(39)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCCC=O(114) + CCCC(C)O(143)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCC(C)=O(39) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(114) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + C=CC[CH]C(108)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + [CH2]C=CCC(54)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCC=C(110) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + C=[C]CCC(111) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + [CH]=CCCC(112) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](127) <=> CCC(32) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CC=CC(C)OO(97) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> C=CCC(C)OO(98) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(72) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(72) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(170) + C=CC[CH]C(108) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + C=CC[CH]C(108) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(54) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH2]C=CCC(54) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(110) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH2]CCC=C(110) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(111) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + C=[C]CCC(111) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(112) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](83) + [CH]=CCCC(112) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(69) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + CC(CC(C)OO)OO(126) <=> CCCOO(34) + C[C](CC(C)OO)OO(134)` origin: H_Abstraction rxn: `[CH2]CCOO(73) + CC(CC(C)OO)OO(126) <=> CCCOO(34) + CC([CH]C(C)OO)OO(123)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]C(CC(C)OO)OO(124) <=> [CH2]CCOO(73) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> CCCO[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> C[CH]COO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> CC[CH]OO(100) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> [CH2]CCOO(73) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127)` origin: H_Abstraction rxn: `CC=O(69) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO[O](93) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](29) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[CH2]C(C)CCO(181) <=> C[CH]CCCO(157)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(108) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `C=C(26) + C[CH]CO(182) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(183) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(184) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(185) + C=CC(18) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(156) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCCCO(158) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `C[CH]CCCO(157) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(114)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(114)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(114)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(186) <=> CCCCC=O(114)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(187) <=> CCCCC=O(114)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(188) <=> CCCCC=O(114)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(114)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(189) <=> CCCCC=O(114)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(190) <=> CCCCC=O(114)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(191) <=> CCCCC=O(114)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(114)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](192) <=> CCCCC=O(114)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(193) <=> CCCCC=O(114)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(194) <=> CCCCC=O(114)` origin: R_Recombination rxn: `CCCCC=O(114) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + CC=CCCO(183)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + C=CCCCO(184)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `[O]O(13) + CC[CH]CC=O(189) <=> oxygen(1) + CCCCC=O(114)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(191) <=> oxygen(1) + CCCCC=O(114)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](192) <=> oxygen(1) + CCCCC=O(114)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(193) <=> oxygen(1) + CCCCC=O(114)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(194) <=> oxygen(1) + CCCCC=O(114)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCC[CH]O(154) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(154) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(154) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + CC=CCCO(183)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + C=CCCCO(184)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(157) <=> CC(CCCO)OO(196)` origin: R_Recombination rxn: `oxygen(1) + CCCC[CH]O(154) <=> [O]O(13) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCCC(O)O[O](197) <=> [O]O(13) + CCCCC=O(114)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(189) <=> [O]O(13) + CCCCC=O(114)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(191) <=> [O]O(13) + CCCCC=O(114)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](192) <=> [O]O(13) + CCCCC=O(114)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(193) <=> [O]O(13) + CCCCC=O(114)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(194) <=> [O]O(13) + CCCCC=O(114)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(114) <=> CCCC[CH]OOO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(114) <=> CCCCC([O])OO(199)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC=O(189) + pentane(2) <=> CCCCC=O(114) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + pentane(2) <=> CCCCC=O(114) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(114) + C[CH]CCC(11) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(114) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(114) + C[CH]CCC(11) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(114) <=> CCC(32) + CC[CH]CC=O(189)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(114) <=> CCC(32) + C[CH]CCC=O(191)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(114) <=> CCC(32) + CCCC=C[O](192)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCCC=O(193) <=> [CH2]CC(5) + CCCCC=O(114)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(114) <=> CCC(32) + CCCC[C]=O(194)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + pentane(2) <=> CCCCC=O(114) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(114) + CC[CH]CC(7) <=> C[CH]CCC=O(191) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(114) + CC[CH]CC(7) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(114) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(114) + CC[CH]CC(7) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> CC=CCCO(183) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> C=CCCCO(184) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCC(C)OO(24) <=> CCCCC=O(114) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCC(C)OO(24) <=> CCCCC=O(114) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(114) + CCCC(C)O[O](20) <=> CCCC=C[O](192) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCC(C)OO(24) <=> CCCCC=O(114) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCCC(C)OO(24) <=> CCCCC=O(114) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)O[O](31) <=> CC=CCCO(183) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)O[O](31) <=> C=CCCCO(184) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCC(CC)OO(36) <=> CCCCC=O(114) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCC(CC)OO(36) <=> CCCCC=O(114) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CCCCC=O(114) + CCC(CC)O[O](31) <=> CCCC=C[O](192) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCC(CC)OO(36) <=> CCCCC=O(114) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCC(CC)OO(36) <=> CCCCC=O(114) + CCC(CC)O[O](31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> C[CH]C=CC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[CH]C=CC(51) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]C=CC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CC=CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CC=[C]CC(55) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `C[C]=CCC(56) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC=C[O](192) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC[C]=O(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC=C[O](192) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCOO(34) + CC[CH]CC=O(189) <=> CCCO[O](29) + CCCCC=O(114)` origin: H_Abstraction rxn: `CCCOO(34) + C[CH]CCC=O(191) <=> CCCO[O](29) + CCCCC=O(114)` origin: H_Abstraction rxn: `CCCO[O](29) + CCCCC=O(114) <=> CCCOO(34) + CCCC=C[O](192)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]CCCC=O(193) <=> CCCO[O](29) + CCCCC=O(114)` origin: H_Abstraction rxn: `CCCOO(34) + CCCC[C]=O(194) <=> CCCO[O](29) + CCCCC=O(114)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(40) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(42) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(41) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCC(C)O[O](20) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[C](C)OO(78) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[C](C)OO(78) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]C(C)OO(40) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]C(C)OO(40) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CC(C)OO(42) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CCC)OO(41) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CCC)OO(41) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCC(C)OO(43) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCC(C)OO(43) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCC(C)OO(24) <=> CCCCC=O(114) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCC(C)OO(24) <=> CCCCC=O(114) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(114) + C[CH]CC(C)OO(42) <=> CCCC=C[O](192) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCC(C)OO(24) <=> CCCCC=O(114) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(114) + C[CH]CC(C)OO(42) <=> CCCC[C]=O(194) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCC=O(114) + [CH2]CCCC(12) <=> CC[CH]CC=O(189) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(114) + [CH2]CCCC(12) <=> C[CH]CCC=O(191) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(114) + [CH2]CCCC(12) <=> CCCC=C[O](192) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + pentane(2) <=> CCCCC=O(114) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(114) + [CH2]CCCC(12) <=> CCCC[C]=O(194) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(45) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(46) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCC(CC)O[O](31) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[C](CC)OO(101) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[C](CC)OO(101) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]C(CC)OO(45) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]C(CC)OO(45) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CC(CC)OO(46) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CC(CC)OO(46) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(157) <=> [CH2]C=CCC(54) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(110) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=[C]CCC(111) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH]=CCCC(112) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=CC[CH]C(108) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `C=CC[CH]C(108) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]C=CCC(54) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCC=C(110) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `C=[C]CCC(111) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `C=[C]CCC(111) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH]=CCCC(112) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC=C[O](192) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC[C]=O(194) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC=C[O](192) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC[C]=O(194) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(183) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(184) + CCCCCOO(105)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCCOO(105) <=> CCCCC=O(114) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCCCOO(105) <=> CCCCC=O(114) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCCC=O(114) + CCCCCO[O](104) <=> CCCC=C[O](192) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCCCOO(105) <=> CCCCC=O(114) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CCCCCOO(105) <=> CCCCC=O(114) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(183) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(184) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(114) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CC(CC(C)OO)OO(126) <=> CCCCC=O(114) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCCC=O(114) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](192) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CC(CC(C)OO)OO(126) <=> CCCCC=O(114) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(194) + CC(CC(C)OO)OO(126) <=> CCCCC=O(114) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(134) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(123) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(124) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[C](CC(C)OO)OO(134) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + C[C](CC(C)OO)OO(134) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(116) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(115) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(117) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(137) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(118) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCCCO[O](104) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]CCOO(116) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]CCOO(116) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[CH]COO(115) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[CH]COO(115) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CCCOO(117) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CCCOO(117) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCC[CH]OO(137) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC[CH]OO(137) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCCCOO(118) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCCCOO(118) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCOO(34) + C[CH]CCCO(157) <=> CCCO[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(72) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH2]CCOO(73) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCO[O](29) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]COO(72) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]COO(72) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCOO(73) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(157) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(154) <=> OO(21) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCCC=O(114) + CCCCC[O](127) <=> CC[CH]CC=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(114) + CCCCC[O](127) <=> C[CH]CCC=O(191) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(114) + CCCCC[O](127) <=> CCCC=C[O](192) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(114) + CCCCC[O](127) <=> [CH2]CCCC=O(193) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(114) + CCCCC[O](127) <=> CCCC[C]=O(194) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(154) <=> O(62) + CCCCC=O(114)` origin: Disproportionation rxn: `CC=O(69) + C[CH]CCCO(157) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(69) + C[CH]CCCO(157) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(154) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](127) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(154) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](127) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(189) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(191) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](192) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(193) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(194) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[O](83) + CC[CH]CC=O(189) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[O](83) + C[CH]CCC=O(191) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[O](83) + CCCC=C[O](192) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[O](83) + [CH2]CCCC=O(193) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[O](83) + CCCC[C]=O(194) <=> CC=O(69) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(183) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(184) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCCO(130) <=> CCCCC=O(114) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[CH]CCC=O(191) + CCCCCO(130) <=> CCCCC=O(114) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(114) + C[CH]CCCO(157) <=> CCCC=C[O](192) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(193) + CCCCCO(130) <=> CCCCC=O(114) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(114) + C[CH]CCCO(157) <=> CCCC[C]=O(194) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(189) + CCCC[CH]O(154) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `CC[CH]CC=O(189) + CCCCC[O](127) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CCCC[CH]O(154) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC=O(191) + CCCCC[O](127) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC=C[O](192) + CCCC[CH]O(154) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC=C[O](192) + CCCCC[O](127) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CCCC[CH]O(154) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `[CH2]CCCC=O(193) + CCCCC[O](127) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CCCC[CH]O(154) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCC[C]=O(194) + CCCCC[O](127) <=> CCCCC=O(114) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC=O(114) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC=O(114) + CCC(CC)OO(36)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(114) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `CCCOO[O](93) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(34) + CCCCC=O(114)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(114)` origin: Peroxyl_Termination The tested model has 637 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(48) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCC(CC)O[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(38)` origin: H_Abstraction rxn: `CCCCCO[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCCOO(48) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(39)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(48) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(118) + CCCCCOO(39) <=> CCCCCO[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(118)Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](30) spc: CCOO(35) spc: CCCCC=O(114) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(48) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](189) The original model has 76 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](30) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(35)` origin: R_Recombination rxn: `CCOO(35) + CC[CH]CC(7) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CCC(11) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `CCOO(35) + [CH2]CCCC(12) <=> CCO[O](30) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + CCOO(35)` origin: H_Abstraction rxn: `CCOO(35) + CCCC(C)O[O](20) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + C[CH]CC(C)OO(42) <=> CCO[O](30) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(35) + CCC(CC)O[O](31) <=> CCO[O](30) + CCC(CC)OO(36)` origin: H_Abstraction rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](30) + CC[CH]CC(7) <=> CCOO(35) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCO[O](30) + [CH2]CCCC(12) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + C[CH]CCC(11) <=> CCOO(35) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](30) + CCCOO(34) <=> CCOO(35) + CCCO[O](29)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](30) <=> [O]O(13) + CCOO(35)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(73) <=> CCCCCOO(105)` origin: R_Recombination rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCC(C)OO(24) <=> O(62) + CCO[O](30) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(35) + CCCCCOO(105) <=> O(62) + CCO[O](30) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(34) + CCCCCOO(105) <=> O(62) + CCCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(35) <=> [OH](22) + O(62) + CCO[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](30) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](30) <=> oxygen(1) + O(62) + CC=O(69)` origin: Peroxyl_Termination rxn: `CCCO[O](29) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](29) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(73) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(114)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(114)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(114)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(114)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](31) <=> CCCCC=O(114) + CCC(CC)OO(36)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(114) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(114) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(114) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(114) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCOO(73) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(114)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:25 Current: Execution time (DD:HH:MM:SS): 00:00:01:25 Reference: Memory used: 2887.83 MB Current: Memory used: 2884.76 MB
nitrogen Failed Core Comparison ❌ Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 360 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: `HNO(48) + HCO(13) <=> NO(38) + CH2O(18)` origin: H_Abstraction
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 983 reactions. ❌ The tested model has 2 reactions that the original model does not have. ❌ rxn: `HNO(48) + HCO(13) <=> NO(38) + CH2O(18)` origin: H_Abstraction rxn: `HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18)` origin: Disproportionation Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:24 Current: Execution time (DD:HH:MM:SS): 00:00:02:30 Reference: Memory used: 2759.67 MB Current: Memory used: 2750.10 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:53 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2852.95 MB Current: Memory used: 2859.72 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:35 Reference: Memory used: 2947.70 MB Current: Memory used: 2940.25 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:21 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3502.71 MB Current: Memory used: 3489.98 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:38 Current: Execution time (DD:HH:MM:SS): 00:00:06:09 Reference: Memory used: 3393.64 MB Current: Memory used: 3441.80 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 36 species. Test model has 37 species. ❌ Original model has 217 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: [CH2](3) spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](36) spc: CC[CH]C(C)OO(53) spc: CCOO(73) spc: CCC1OC1C(116) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(129) spc: C=CCC(C)O(147) spc: CCC(158) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(203) The original model has 87 reactions that the tested model does not have. ❌ rxn: `CCO[O](36) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(60) <=> O(40) + CCO[O](36) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + C[CH2](6) <=> [CH2]CC(5)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCO[O](36) <=> CCCO[O](34)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCO[O](36) <=> CCCO[O](34)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCOO(73) <=> CCCOO(59)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCOO(73) <=> CCCOO(59)` origin: 1,2_Insertion_carbene rxn: `CCOO(73) + C[CH]CC(C)OO(55) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(53) <=> oxygen(1) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(53) <=> [O]O(13) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(53) <=> CCCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(53) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(53) <=> C=CCCC(25) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> C=CCCC(25) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(31) <=> CCCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(31) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]C(C)OO(53) <=> C[CH]CC(C)OO(55)` origin: intra_H_migration rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> CCCCCO[O](72) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(55) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)OO(60) <=> O(40) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> CCCCCO[O](72) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(55) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [OH](22) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(62)` origin: Peroxyl_Termination rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(132) <=> CC(CC(C)OO)O[O](126) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CC(CC(C)OO)OO(132) <=> CC(CC(C)OO)O[O](126) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](72) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](72) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCO[O](34) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](126) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CCCO[O](34) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](126) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]C(C)OO(53) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 72 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](44) <=> [CH2]CCC(C)O(129)` origin: intra_H_migration rxn: `[CH2]CC(5) + pentane(2) <=> CCC(158) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(158) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(158) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(158) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(158)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(25) <=> CCC(158) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(158) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(158) + C[CH]CC(C)OO(37)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> CCC(158) + C=CCCC(17)` origin: Disproportionation rxn: `OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(158)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(78) <=> CCC(158) + CCCCCO[O](61)` origin: H_Abstraction rxn: `[OH](26) + CCC(158) <=> O(42) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(158) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](21) <=> C=CC(18) + CCC(CC)OO(25)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](26) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(37) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(158)` origin: Disproportionation rxn: `CCCO[O](155) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCC(C)O(129) <=> [O]O(13) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(129) <=> OO(23) + C=CCC(C)O(147)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCC(CC)O[O](21) <=> C=CCC(C)O(147) + CCC(CC)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCC(C)O[O](20) <=> C=CCC(C)O(147) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + C[CH]CC(C)OO(37) <=> C=CCC(C)O(147) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(129) <=> CCC(158) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C=CCC(C)O(147) <=> CC=O(123) + C=CC(18)` origin: Retroene rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + [OH](26) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](44)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCO[O](155) <=> oxygen(1) + CCC[O](178) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + [CH2]CCC(C)O(129) <=> CCCOO(163) + C=CCC(C)O(147)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCO[O](155) <=> C=CC(18) + CCCOO(163)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(163) <=> CCCO[O](155) + CCC(158)` origin: H_Abstraction rxn: `[OH](26) + CCC[O](178) <=> CCCOO(163)` origin: R_Recombination rxn: `CCCOO(163) + CCC(CC)OO(25) <=> O(42) + CCC[O](178) + CCC(CC)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCC(C)OO(24) <=> O(42) + CCC[O](178) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(163) <=> [O]O(13) + O(42) + CCC[O](178)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](26) + [CH2]CCC(C)O(129) <=> O(42) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CCCOO(163) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(163) + CCCOO(163) <=> O(42) + CCC[O](178) + CCCO[O](155)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(18)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + O(42) + CCC=O(179)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](21) <=> CCC=O(179) + CCC(CC)OO(25)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](20) <=> CCC=O(179) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(203) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(37) <=> CCC=O(179) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(158)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(163)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 197 species. Test model has 248 species. ❌ Original model has 1406 reactions. Test model has 2057 reactions. ❌ The original model has 38 species that the tested model does not have. ❌ spc: CCOOO[O](71) spc: COO(94) spc: CC[CH]COO(113) spc: C[CH]C(C)OO(114) spc: CCC(C)C=O(115) spc: CCC1OC1C(116) spc: CCC=C(C)OO(117) spc: CCC=COO(118) spc: C=CC(C)OO(119) spc: CCC(O)C(C)[O](120) spc: CC=C(CC)OO(121) spc: C=CC(CC)OO(122) spc: CC=COO(123) spc: CCC([O])C(C)O(124) spc: CCC(O[O])C(C)OO(127) spc: CCC(OO)C(C)O[O](128) spc: CC=CC(169) spc: C=CC(C)C(170) spc: [CH2]C=CC(171) spc: C[CH]C=CC(173) spc: [CH]=CCC(175) spc: CC=[C]CC(176) spc: C[C]=CCC(177) spc: CC[C]CC(178) spc: [CH]C(179) spc: O-2(180) spc: CCC1CO1(181) spc: CC1OC1C(182) spc: CC1[CH]O1(183) spc: CC[C]1OC1C(184) spc: CCC1[CH]O1(185) spc: CCC1O[C]1C(186) spc: [CH2]C1OC1C(187) spc: C[CH]C1OC1C(188) spc: [CH2]C1OC1CC(189) spc: [CH2]CC1OC1C(190) spc: C[CH]C(CC)OOO(192) spc: CC[CH]C(C)OOO(193) The tested model has 89 species that the original model does not have. ❌ spc: CC(=O)CCOO(103) spc: C=C(C)OC(C)OO(104) spc: CC(O)=CC(C)OO(105) spc: C=C(O)CC(C)OO(106) spc: CC1CC(C)(O)OO1(107) spc: CC(=O)CC(C)[O](108) spc: C[CH]CC(C)=O(109) spc: CC(=O)CC(C)O[O](110) spc: C=C(C)[O](111) spc: CC(=O)C[CH]OO(112) spc: C[C](CC(C)=O)OO(113) spc: CC([O])=CC(C)OO(115) spc: [CH2]C(CC(C)=O)OO(116) spc: CC(C[C]=O)OO(117) spc: C=C([O])CC(C)OO(118) spc: C=C(C)O(119) spc: C=COO(120) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(144) spc: [CH2]CO(146) spc: C=CCC(C)O(147) spc: [CH2]C(C)O(148) spc: CC(O)CCCO[O](154) spc: CC(O)CCCOO(159) spc: CC([O])O(164) spc: C=[C]C(173) spc: C[C]C(175) spc: [CH]CC(176) spc: CC(C)O[O](181) spc: CC(C)O(182) spc: CC1COC1C(185) spc: C=COC(C)C(186) spc: C=COCCC(187) spc: C=CCOCC(188) spc: C=CCCO(191) spc: C=CC=CC(192) spc: C=CCC=C(193) spc: C=CCC(C)[O](194) spc: C=CC[CH]O(195) spc: C=CC[C](C)O(196) spc: C=C[CH]C(C)O(197) spc: [CH2]C(O)CC=C(198) spc: C=[C]CC(C)O(199) spc: [CH]=CCC(C)O(200) spc: C[C]CC(C)O(201) spc: [CH]CCC(C)O(202) spc: C=O(203) spc: CC[CH]O(204) spc: C[CH]CO(205) spc: [CH2]CCO(206) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: C[CH]OCC(226) spc: CCC1OOC1C(227) spc: C=COOCCC(228) spc: C=COC(O)CC(229) spc: CC=COOCC(230) spc: CC=COC(C)O(231) spc: CC1COO1(232) spc: C=COOC(233) spc: C=COCO(234) spc: CCCOOCC(235) spc: CC1CCO1(236) spc: CC1COC1(237) spc: C=CCOC(238) spc: CC[CH]OCC(239) spc: [CH2]OCC(240) spc: CCC1COO1(241) spc: CC=COOC(242) spc: CC=COCO(243) spc: C1COO1(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 433 reactions that the tested model does not have. ❌ rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(60) <=> O(40) + CCO[O](36) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + C[CH]CC(C)OO(55) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(53) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(31) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [OH](22) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]C(C)OO(53) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `[OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](18)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](34) <=> [OH](22) + CCC=O(44)` origin: intra_H_migration rxn: `[CH2](3) + CO[O](61) <=> CCO[O](36)` origin: 1,2_Insertion_carbene rxn: `CCO[O](36) <=> [O]O(13) + C=C(27)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](36) <=> [CH2]COO(63)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](36) <=> CCOOO[O](71)` origin: R_Recombination rxn: `CCOO(73) + CC[C](CC)OO(49) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CC(CC)OO(32) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCC[C](C)OO(68) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]C(CCC)OO(54) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCC(C)OO(56) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `oxygen(1) + [OH](22) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(94) <=> CCOO(73)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](95) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + CCO[O](36) <=> CCOO(73)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(93) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(66) <=> CCOO(73)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(63) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(66) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(63) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)OO(21) <=> O(40) + CC[O](95) + CCC(CC)O[O](18)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCC(CC)OO(21) <=> O(40) + CCO[O](36) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCC(C)OO(60) <=> O(40) + CC[O](95) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCCCOO(91) <=> O(40) + CCO[O](36) + CCCCC[O](96)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(73) + CCCCCOO(91) <=> O(40) + CC[O](95) + CCCCCO[O](72)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CC[CH]COO(113) <=> CC[CH]C(C)OO(53)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(114) <=> CC[CH]C(C)OO(53)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(53) <=> [OH](22) + CCC(C)C=O(115)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(108) <=> CC[CH]C(C)OO(53)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(117) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(110) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(118) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(119) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(53) <=> CCC[C](C)OO(68)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(54) <=> CC[CH]C(C)OO(53)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(56) <=> CC[CH]C(C)OO(53)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(53) <=> CCC(O)C(C)[O](120)` origin: intra_OH_migration rxn: `[CH2](3) + C[CH]C(C)OO(114) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(114) <=> C[CH]C(CC)OO(31)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(31) <=> [OH](22) + CCC(C)C=O(115)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(121) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(122) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(123) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(31) <=> CC[C](CC)OO(49)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(31) <=> CCC([O])C(C)O(124)` origin: intra_OH_migration rxn: `oxygen(1) + CC[CH]C(C)OO(53) <=> [O]O(13) + CCC=C(C)OO(117)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(53) <=> [O]O(13) + CC=CC(C)OO(110)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(53) <=> CCC(O[O])C(C)OO(127)` origin: R_Recombination rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + CC=C(CC)OO(121)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> [O]O(13) + C=CC(CC)OO(122)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(31) <=> CCC(OO)C(C)O[O](128)` origin: R_Recombination rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(117) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(110) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(121) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(122) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(55) <=> OO(20) + CC=CC(C)OO(110)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(55) <=> OO(20) + C=CCC(C)OO(111)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(117) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(110) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(121) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(122) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(117) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(110) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(121) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(122) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> CC[C](CC)OO(49) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CC[C](CC)OO(49) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(117) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(110) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(121) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(122) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> CCC[C](C)OO(68) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(54) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(56) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> CCC[C](C)OO(68) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(54) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(56) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(55) <=> CC=CC(C)OO(110) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(55) <=> C=CCC(C)OO(111) + pentane(2)` origin: Disproportionation rxn: `C[CH]OO(66) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(63) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(66) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(63) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `C=CCCC(25) + CC[CH]C(C)OO(53) <=> C=CC[CH]C(77) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(53) <=> [CH2]C=CCC(79) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCC=C(80) + CCCC(C)OO(60) <=> C=CCCC(25) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `C=[C]CCC(81) + CCCC(C)OO(60) <=> C=CCCC(25) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `[CH]=CCCC(82) + CCCC(C)OO(60) <=> C=CCCC(25) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> C=CC[CH]C(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(79) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCC=C(80) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C=[C]CCC(81) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH]=CCCC(82) + CCC(CC)OO(21) <=> C=CCCC(25) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCCCCO[O](72) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(117) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](72) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(110) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](72) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(121) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCCCO[O](72) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(122) + CCCCCOO(91)` origin: Disproportionation rxn: `CCCOO(59) + CCCC(C)[O](65) <=> CCCO[O](34) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](65) <=> C[CH]COO(45) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](65) <=> CC[CH]OO(48) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](65) <=> [CH2]CCOO(46) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)[O](65) <=> CCO[O](36) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)[O](65) <=> C[CH]OO(66) + CCCC(C)O(129)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)[O](65) <=> [CH2]COO(63) + CCCC(C)O(129)` origin: H_Abstraction rxn: `OO(20) + CCOO(73) <=> [O]O(13) + O(40) + CC[O](95)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> CC[CH]CCOO(87) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCC[CH]COO(86) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCCCCOO(91)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> CCCC[CH]OO(98) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCCOO(89) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + CCCCCOO(91)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> CC[CH]CCOO(87) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC[CH]COO(86) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(91)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> CCCC[CH]OO(98) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCCOO(89) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCCCOO(91)` origin: H_Abstraction rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(53) <=> CCC=C(C)OO(117) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(53) <=> CC=CC(C)OO(110) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + CC[CH]C(C)OO(53) <=> CCCC(C)=O(52) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(121) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(122) + CCCC(C)O(129)` origin: Disproportionation rxn: `CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> CCCC(C)=O(52) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[O]OO(24) + CCCC(C)OO[O](125) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `C[CH]COO(45) + CCCC(C)OO(60) <=> CCCOO(59) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(53) <=> CC[CH]OO(48) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCOO(46) + CCCC(C)OO(60) <=> CCCOO(59) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `C[CH]COO(45) + CCC(CC)OO(21) <=> CCCOO(59) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(31) <=> CC[CH]OO(48) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCOO(46) + CCC(CC)OO(21) <=> CCCOO(59) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=O(62) + CC[CH]C(C)OO(53) <=> C=C[O](149) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC=O(62) + CC[CH]C(C)OO(53) <=> C[C]=O(150) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC=O(62) + C[CH]C(CC)OO(31) <=> C=C[O](149) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(62) + C[CH]C(CC)OO(31) <=> C[C]=O(150) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2](3) + CC=CC(169) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(169) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(170) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(171) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(172) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(173) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(174) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(175) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(79) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(176) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(177) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(178) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(83) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]C(179) + CCC=O(44) <=> CCC1OC1C(116)` origin: 1+2_Cycloaddition rxn: `O-2(180) + CC=CCC(16) <=> CCC1OC1C(116)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(181) <=> CCC1OC1C(116)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(182) <=> CCC1OC1C(116)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(182) <=> CCC1OC1C(116)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(183) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(184) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(185) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(186) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(187) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(188) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(189) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(190) <=> CCC1OC1C(116)` origin: R_Recombination rxn: `[O]O(13) + C[CH]C=CC(173) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(174) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(79) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(176) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(177) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC[C]1OC1C(184) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(186) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(188) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(189) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(190) <=> oxygen(1) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(173) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(79) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(176) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(177) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCC1OC1C(116) + CC[CH]CC(7) <=> CC[C]1OC1C(184) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(116) + CC[CH]CC(7) <=> CCC1O[C]1C(186) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(188) + pentane(2) <=> CCC1OC1C(116) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + pentane(2) <=> CCC1OC1C(116) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + pentane(2) <=> CCC1OC1C(116) + CC[CH]CC(7)` origin: H_Abstraction rxn: `OO(20) + C[CH]C=CC(173) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(174) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(79) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(176) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(177) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH]C(CC)OOO(192) <=> [O]O(13) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(193) <=> [O]O(13) + CCC1OC1C(116)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(184) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(186) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(188) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(189) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(190) <=> [O]O(13) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(173) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(79) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(176) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(177) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]CCC(11) <=> CC[C]1OC1C(184) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]CCC(11) <=> CCC1O[C]1C(186) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(188) + pentane(2) <=> CCC1OC1C(116) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + pentane(2) <=> CCC1OC1C(116) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + pentane(2) <=> CCC1OC1C(116) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(173)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC=CC(174) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(79)` origin: H_Abstraction rxn: `CCC(37) + CC=[C]CC(176) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(37) + C[C]=CCC(177) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(116) <=> CCC(37) + CC[C]1OC1C(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(116) <=> CCC(37) + CCC1O[C]1C(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(116) <=> CCC(37) + C[CH]C1OC1C(188)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C1OC1CC(189) <=> [CH2]CC(5) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC1OC1C(190) <=> [CH2]CC(5) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(173) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C=CCC(79) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC=[C]CC(176) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[C]=CCC(177) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CC[C]1OC1C(184) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCC1O[C]1C(186) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `C[CH]C1OC1C(188) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + CCC(CC)OO(21) <=> CCC1OC1C(116) + CCC(CC)O[O](18)` origin: H_Abstraction rxn: `CCCO[O](34) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(173)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC=CC(174) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C=CCC(79) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC=[C]CC(176) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + C[C]=CCC(177) <=> CCCO[O](34) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC[C]1OC1C(184) <=> CCCO[O](34) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCCOO(59) + CCC1O[C]1C(186) <=> CCCO[O](34) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C1OC1C(188) <=> CCCO[O](34) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C1OC1CC(189) <=> CCCO[O](34) + CCC1OC1C(116)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC1OC1C(190) <=> CCCO[O](34) + CCC1OC1C(116)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(49) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(49) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(173) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + CCCC(C)OO(60) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(79) + CCCC(C)OO(60) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(176) + CCCC(C)OO(60) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(177) + CCCC(C)OO(60) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC[C]1OC1C(184) + CCCC(C)OO(60) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(186) + CCCC(C)OO(60) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(188) + CCCC(C)OO(60) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + CCCC(C)OO(60) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + CCCC(C)OO(60) <=> CCC1OC1C(116) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(68) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(68) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(54) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(54) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(56) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(56) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(173) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(79) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(176) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(177) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCC1OC1C(116) + [CH2]CCCC(12) <=> CC[C]1OC1C(184) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(116) + [CH2]CCCC(12) <=> CCC1O[C]1C(186) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(116) + [CH2]CCCC(12) <=> C[CH]C1OC1C(188) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + pentane(2) <=> CCC1OC1C(116) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + pentane(2) <=> CCC1OC1C(116) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=CC[CH]C(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(77) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(82) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(82) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(173) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(174) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(176) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(177) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(173) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(174) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(176) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(177) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `CCC1O[C]1C(186) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C1OC1C(188) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]C1OC1CC(189) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]CC1OC1C(190) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[C]1OC1C(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `CCC1O[C]1C(186) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C1OC1C(188) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]C1OC1CC(189) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]CC1OC1C(190) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCCO[O](72) <=> C[CH]C=CC(173) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](72)` origin: H_Abstraction rxn: `[CH2]C=CCC(79) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](72)` origin: H_Abstraction rxn: `CC=[C]CC(176) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](72)` origin: H_Abstraction rxn: `C[C]=CCC(177) + CCCCCOO(91) <=> CC=CCC(16) + CCCCCO[O](72)` origin: H_Abstraction rxn: `CC[C]1OC1C(184) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `CCC1O[C]1C(186) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `C[CH]C1OC1C(188) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + CCCCCOO(91) <=> CCC1OC1C(116) + CCCCCO[O](72)` origin: H_Abstraction rxn: `C[CH]COO(45) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(45) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(48) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(48) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(46) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(46) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(87) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(87) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(86) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(86) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(88) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(88) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(98) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(98) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(89) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(89) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(129)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `CC=CCC(16) + C[CH]CC(C)OO(55) <=> C[CH]C=CC(173) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + CCCC(C)OO(60) <=> CC=CCC(16) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(55) <=> [CH2]C=CCC(79) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC=[C]CC(176) + CCCC(C)OO(60) <=> CC=CCC(16) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `C[C]=CCC(177) + CCCC(C)OO(60) <=> CC=CCC(16) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]CC(C)OO(55) <=> CC[C]1OC1C(184) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]CC(C)OO(55) <=> CCC1O[C]1C(186) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C1OC1C(188) + CCCC(C)OO(60) <=> CCC1OC1C(116) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + CCCC(C)OO(60) <=> CCC1OC1C(116) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + CCCC(C)OO(60) <=> CCC1OC1C(116) + C[CH]CC(C)OO(55)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(132) <=> C[C](CC(C)OO)OO(168) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(143) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(132)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(144) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(132)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> C[CH]C=CC(173) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(79) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(176) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[C]=CCC(177) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(184) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC1OC1C(116) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(186) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C1OC1C(188) + CCC(CC)OO(21) <=> CCC1OC1C(116) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + CCC(CC)OO(21) <=> CCC1OC1C(116) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + CCC(CC)OO(21) <=> CCC1OC1C(116) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](126) <=> C[CH]C=CC(173) + CC(CC(C)OO)OO(132)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + CC(CC(C)OO)OO(132) <=> CC=CCC(16) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `[CH2]C=CCC(79) + CC(CC(C)OO)OO(132) <=> CC=CCC(16) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `CC=[C]CC(176) + CC(CC(C)OO)OO(132) <=> CC=CCC(16) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `C[C]=CCC(177) + CC(CC(C)OO)OO(132) <=> CC=CCC(16) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `CC[C]1OC1C(184) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `CCC1O[C]1C(186) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `C[CH]C1OC1C(188) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(189) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(190) + CC(CC(C)OO)OO(132) <=> CCC1OC1C(116) + CC(CC(C)OO)O[O](126)` origin: H_Abstraction rxn: `C=C[O](149) + C[CH]CCC(11) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](149) + CC[CH]CC(7) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(150) + C[CH]CCC(11) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(150) + CC[CH]CC(7) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + C[CH]C=CC(173) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + [CH2]CC=CC(174) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + [CH2]C=CCC(79) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + CC=[C]CC(176) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + C[C]=CCC(177) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](95) + C[CH]C=CC(173) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](95) + [CH2]CC=CC(174) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](95) + [CH2]C=CCC(79) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](95) + CC=[C]CC(176) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](95) + C[C]=CCC(177) <=> CC=O(62) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(151) + CC[C]1OC1C(184) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]O(151) + CCC1O[C]1C(186) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]O(151) + C[CH]C1OC1C(188) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]O(151) + [CH2]C1OC1CC(189) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]O(151) + [CH2]CC1OC1C(190) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](95) + CC[C]1OC1C(184) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](95) + CCC1O[C]1C(186) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](95) + C[CH]C1OC1C(188) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](95) + [CH2]C1OC1CC(189) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[O](95) + [CH2]CC1OC1C(190) <=> CC=O(62) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(143) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(143) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(144) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(144) <=> CC=CCC(16) + CC(CC(C)OO)OO(132)` origin: Disproportionation rxn: `C[CH]C=CC(173) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(173) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(174) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(174) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(79) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(176) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(176) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(177) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(177) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `CCC1O[C]1C(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C1OC1C(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]C1OC1CC(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]CC1OC1C(190) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `CC[C]1OC1C(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `CCC1O[C]1C(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `C[CH]C1OC1C(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]C1OC1CC(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[CH2]CC1OC1C(190) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(116)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](135) <=> oxygen(1) + [O]O(13) + CCCCCO[O](72)` origin: Peroxyl_Disproportionation The tested model has 1084 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> CCC(158) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[OH](26) + [CH2]CC(5) <=> O(42) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(37) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(129) <=> [O]O(13) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(129) <=> OO(23) + C=CCC(C)O(147)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCC(CC)O[O](21) <=> C=CCC(C)O(147) + CCC(CC)OO(25)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCC(C)O[O](20) <=> C=CCC(C)O(147) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(129) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + C[CH]CC(C)OO(37) <=> C=CCC(C)O(147) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)O(129) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(129) <=> CCC(158) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C=CCC(C)O(147) <=> CC=O(123) + C=CC(18)` origin: Retroene rxn: `CCCO[O](155) + [CH2]CCC(C)O(129) <=> CCCOO(163) + C=CCC(C)O(147)` origin: Disproportionation rxn: `[OH](26) + [CH2]CCC(C)O(129) <=> O(42) + C=CCC(C)O(147)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](21) <=> CCC=O(179) + CCC(CC)OO(25)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](20) <=> CCC=O(179) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(203) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(37) <=> CCC=O(179) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[OH](26) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(158)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(163)` origin: Disproportionation rxn: `[C-]#[O+](102) + CCC(C)OO(50) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107)` origin: Korcek_step1 rxn: `[OH](26) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(55) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(114) + [CH2]C(C)OO(58) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCC(CC)OO(25) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCC(CC)OO(25) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](21) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(25)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(25) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCC(CC)OO(25) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(25) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](21)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(25) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](21) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25)` origin: Disproportionation rxn: `CCC(CC)O[O](21) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25)` origin: Disproportionation rxn: `CC[C](CC)OO(52) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25)` origin: Disproportionation rxn: `CC[C](CC)OO(52) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(57) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCC[C](C)OO(57) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC[CH]C(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(36) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(36) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118)` origin: H_Abstraction rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(132)` origin: R_Addition_MultipleBond rxn: `[OH](26) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `[OH](26) + CC(CC(C)OO)OO(98) <=> O(42) + C[C](CC(C)OO)OO(132)` origin: H_Abstraction rxn: `[OH](26) + CC(CC(C)OO)OO(98) <=> O(42) + CC([CH]C(C)OO)OO(96)` origin: H_Abstraction rxn: `[OH](26) + CC(CC(C)OO)OO(98) <=> O(42) + [CH2]C(CC(C)OO)OO(97)` origin: H_Abstraction rxn: `C=CC[CH]C(64) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(64) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CC(=O)CC(C)OO(95) <=> [OH](26) + O(42) + CC(=O)CC(C)O[O](110)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[O]O(13) + CC([O])CC(C)OO(99) <=> OO(23) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](79)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(76) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCCCOO(76) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + CC(CC(C)OO)O[O](91) <=> CC=CC(C)OO(88) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[CH]CC(C)OO(37) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)OO(89) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> CC(=O)CC(C)O[O](110) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> C[C](CC(C)=O)OO(113) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(37) <=> C=C([O])CC(C)OO(118) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[OH](26) + C[C](O)CC(C)OO(133) <=> O(42) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[OH](26) + CC([O])CC(C)OO(99) <=> O(42) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(113) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `CC([O])=CC(C)OO(115) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(116) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(118) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91)` origin: H_Abstraction rxn: `CCCC(C)[O](44) + CC(CC(C)OO)O[O](91) <=> CCCC(C)=O(34) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)[O](108) + CC(=O)CC(C)O[O](110)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)O[O](110) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(113) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(115) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(116) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(118) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](44) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](44) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](44) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](44) <=> [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)[O](44) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)[O](108) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[C](O)CC(C)OO(133) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + C[C](CC(C)OO)OO(132) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C[C](O)CC(C)OO(133) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + C[C](CC(C)OO)OO(132) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CC([O])CC(C)OO(99) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `CCCC(C)[O](44) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(47)` origin: H_Abstraction rxn: `CCCC(C)[O](44) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(132) + CCCC(C)O(47)` oriDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 36 species. Test model has 37 species. ❌ Original model has 217 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: [CH2](3) spc: CC=CCC(16) spc: C[CH]C(CC)OO(31) spc: CCO[O](36) spc: CC[CH]C(C)OO(53) spc: CCOO(73) spc: CCC1OC1C(116) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(129) spc: C=CCC(C)O(147) spc: CCC(158) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(203) The original model has 87 reactions that the tested model does not have. ❌ rxn: `CCO[O](36) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(73) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(73) + CCC(CC)O[O](18) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(73)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(73)` origin: H_Abstraction rxn: `CCOO(73) + CCCC(C)OO(60) <=> O(40) + CCO[O](36) + CCCC(C)[O](65)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + C[CH2](6) <=> [CH2]CC(5)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCO[O](36) <=> CCCO[O](34)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCO[O](36) <=> CCCO[O](34)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCOO(73) <=> CCCOO(59)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCOO(73) <=> CCCOO(59)` origin: 1,2_Insertion_carbene rxn: `CCOO(73) + C[CH]CC(C)OO(55) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(53) <=> oxygen(1) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(53) <=> [O]O(13) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(53) <=> CCCO[O](34) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCOO(73) + CC[CH]C(C)OO(53) <=> CCO[O](36) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(53) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(53) <=> C=CCCC(25) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> C=CCCC(25) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]C(CC)OO(31) <=> CCC(CC)O[O](18)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(31) <=> CCCO[O](34) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCOO(73) + C[CH]C(CC)OO(31) <=> CCO[O](36) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]C(C)OO(53) <=> C[CH]CC(C)OO(55)` origin: intra_H_migration rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> CCCCCO[O](72) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(31) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(55) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)OO(60) <=> O(40) + CC[CH]C(C)OO(53)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCCCOO(91) <=> CCCCCO[O](72) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(55) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + C=CCCC(25)` origin: Disproportionation rxn: `OO(20) + CCOO(73) <=> [OH](22) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(62)` origin: Peroxyl_Termination rxn: `C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(132) <=> CC(CC(C)OO)O[O](126) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(53) + CC(CC(C)OO)OO(132) <=> CC(CC(C)OO)O[O](126) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(53)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31)` origin: R_Addition_MultipleBond rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](72) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](72) <=> CC=CCC(16) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(55) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(60)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_CSTR_liquid_oxidation Passed Observable Testing ✅
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:39 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 2705.20 MB Current: Memory used: 2683.85 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:00 Current: Execution time (DD:HH:MM:SS): 00:00:03:02 Reference: Memory used: 3640.63 MB Current: Memory used: 3654.95 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:44 Reference: Memory used: 2869.65 MB Current: Memory used: 2888.29 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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Regression Testing Results

cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. cat: write error: Resource temporarily unavailable WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results. ### Regression test aromatics: Reference: Execution time (DD:HH:MM:SS): 00:00:01:07 Current: Execution time (DD:HH:MM:SS): 00:00:01:07 Reference: Memory used: 2762.33 MB Current: Memory used: 2778.01 MB
aromatics Passed Core Comparison ✅ Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Passed Edge Comparison ✅ Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅
Observables Test Case: Aromatics Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅
### Regression test liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:11 Current: Execution time (DD:HH:MM:SS): 00:00:02:21 Reference: Memory used: 2898.49 MB Current: Memory used: 2895.75 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(60) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(115) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](189) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](30) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(79) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCO[O](31) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(35) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(34) + CCCCCOO(105) <=> O(62) + CCCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(83)` origin: Peroxyl_Termination rxn: `CCCO[O](29) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(79) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](29) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(79) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(79) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](36) <=> C[CH]CCCOO(60)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(60) <=> oxygen(1) + CCCCCOO(39)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(39) <=> C[CH]CCCOO(60) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(39)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(39) <=> C[CH]CCCOO(60) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[CH]CCCOO(60) <=> CC=CCC(16) + CCCCCOO(39)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(60) <=> CC=CCC(16) + CCCCCOO(39)` origin: Disproportionation rxn: `C[CH]CCCOO(60) + CCCCCOO(39) <=> CCCCCO[O](36) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CCCCCOO(39)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCOO(60) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `C[CH]CCCOO(60) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(39)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCCOO(60) <=> [O]O(13) + CCCCCOO(39)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(115)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(38)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(39)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(60) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(115) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(115) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(39) <=> CCCCCO[O](36) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCC(CC)OO(38) <=> CCC(CC)O[O](35) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(33) + CCCCCOO(39) <=> C[CH]CCCOO(60) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(33) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(39) <=> C[CH]CCCOO(60) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(39) <=> O(41) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(41) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[OH](22) + CC(CCCOO)OO(121) <=> O(41) + CC(C[CH]COO)OO(115)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(41) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(41) + CCCC(C)[O](40) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)[O](40) <=> [CH2]CCC(C)O(151)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](36) <=> C=CC(18) + CCCCCOO(39)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](35) <=> C=CC(18) + CCC(CC)OO(38)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(33) <=> C=CC(18) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCCOO(60) <=> C=CC(18) + CCCCCOO(39)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)OO(38) <=> CCC(170) + CCC(CC)O[O](35)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(33)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(39) <=> CCC(170) + CCCCCO[O](36)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(39) <=> CCC(170) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90)` origin: H_Abstraction rxn: `OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(115)` origin: H_Abstraction rxn: `[OH](22) + CCC(170) <=> O(41) + [CH2]CC(5)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170)` origin: Disproportionation rxn: `CCCO[O](166) <=> [O]O(13) + C=CC(18)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CC(C[CH]COO)OO(115) <=> C=CC(18) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `[OH](22) + [CH2]CC(5) <=> O(41) + C=CC(18)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](189) + CCCC(C)[O](40)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](189) + CCC[O](189)` origin: Peroxyl_Disproportionation rxn: `CCCOO(174) + C[CH]CCCOO(60) <=> CCCO[O](166) + CCCCCOO(39)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCCOO(174) + CC(C[CH]COO)OO(115) <=> CCCO[O](166) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCOO(174) <=> CCCO[O](166) + CCC(170)` origin: H_Abstraction rxn: `[OH](22) + CCC[O](189) <=> CCCOO(174)` origin: R_Recombination rxn: `CCCOO(174) + CCC(CC)OO(38) <=> O(41) + CCC[O](189) + CCC(CC)O[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCC(C)OO(24) <=> O(41) + CCC[O](189) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CCCCCOO(39) <=> O(41) + CCC[O](189) + CCCCCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(99) + CCCCCOO(39) <=> CCCOO(174) + C[CH]CCCOO(60)` origin: H_Abstraction rxn: `[CH2]CCOO(99) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108)` origin: H_Abstraction rxn: `CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(41) + CCC[O](189) + CC(CC(C)OO)O[O](90)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCOO(174) <=> [O]O(13) + O(41) + CCC[O](189)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(174) + CC(CCCOO)OO(121) <=> O(41) + CCC[O](189) + CC(CCCOO)O[O](108)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(99) + CCC(170) <=> [CH2]CC(5) + CCCOO(174)` origin: H_Abstraction rxn: `[CH2]CC(5) + [CH2]CCOO(99) <=> C=CC(18) + CCCOO(174)` origin: Disproportionation rxn: `CCCOO(174) + CCCOO(174) <=> O(41) + CCC[O](189) + CCCO[O](166)` origin: Bimolec_Hydroperoxide_Decomposition
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 214 species. ❌ Original model has 1613 reactions. Test model has 1593 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: CO[O](75) spc: CCOOO[O](80) spc: CCOOOO(84) spc: CCO(87) spc: CCOOOOCC(90) spc: CCCOOOOCC(91) spc: CCOO[O](92) spc: [CH2]CC=C(112) spc: C=CC[CH]C(113) spc: C=[C]CCC(116) spc: [CH]=CCCC(117) spc: [CH]CCCC(118) spc: COO(132) spc: CCCC[CH]O(154) spc: CCC[CH]CO(155) spc: CC[CH]CCO(156) spc: C[CH]CCCO(157) spc: [CH2]CCCCO(158) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=C[O](187) spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)O[O](195) spc: CCCCC(O)O[O](196) spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(103) spc: CC1CCCO1(104) spc: CC=CCCOO(105) spc: C=CCCCOO(106) spc: CC(O)CCC[O](107) spc: CC(CCCOO)O[O](108) spc: [O]OCCCCOO(111) spc: CC(=O)CCCOO(112) spc: CC([CH]CCOO)OO(113) spc: [CH2]C(CCCOO)OO(114) spc: CC(C[CH]COO)OO(115) spc: CC(CCC=O)OO(116) spc: CC(CCCO[O])OO(117) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(122) spc: OOC[CH]CCOO(129) spc: [CH2]C(COO)C(C)OO(130) spc: CC(CC1CO1)OO(131) spc: CC1CC(COO)O1(132) spc: CC(C=CCOO)OO(133) spc: CC(CC=COO)OO(134) spc: CC(CC(O)C[O])OO(136) spc: CC([O])CC(O)COO(137) spc: OOCCCCOO(138) spc: CC(CCC[O])OO(139) spc: OO[CH]CCCOO(140) spc: C[C](CCCOO)OO(141) spc: CC(CC[CH]OO)OO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(161) spc: C=CCC(C)O(164) spc: [CH2]C(C)O(165) spc: CC(O)CCCO[O](167) spc: C=[C]C(182) spc: C[C]C(183) spc: [CH]CC(184) spc: CC(C)O[O](188) spc: CC(C)O(193) spc: CC1COC1C(194) spc: C=COC(C)C(195) spc: C=CCOCC(197) spc: CCCOOO(201) spc: CC[CH]O(203) spc: [CH2]CCO(205) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 660 reactions that the tested model does not have. ❌ rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](30) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `CCO[O](31) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2]CCOO(79) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(79) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(79) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `[H](8) + C=C(26) <=> C[CH2](6)` origin: R_Addition_MultipleBond rxn: `oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26)` origin: Disproportionation rxn: `C[CH2](6) + pentane(2) <=> CC(33) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[CH2](6) + pentane(2) <=> CC(33) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> OO(21) + C=C(26)` origin: Disproportionation rxn: `oxygen(1) + CC(33) <=> [O]O(13) + C[CH2](6)` origin: H_Abstraction rxn: `C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH]CCC(11) <=> CC(33) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(32)` origin: Disproportionation rxn: `C[CH2](6) + [CH2]CC(5) <=> CC(33) + C=CC(18)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2)` origin: Disproportionation rxn: `C[CH2](6) + CC[CH]CC(7) <=> CC(33) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(33)` origin: Disproportionation rxn: `C[CH2](6) + C[CH2](6) <=> CCCC(4)` origin: R_Recombination rxn: `C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CC(33) + C[CH]C=CC(48) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC=CC(49) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `CC(33) + [CH2]C=CCC(51) <=> C[CH2](6) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + CC=[C]CC(52)` origin: H_Abstraction rxn: `C[CH2](6) + CC=CCC(16) <=> CC(33) + C[C]=CCC(53)` origin: H_Abstraction rxn: `[CH2](3) + CO[O](75) <=> CCO[O](31)` origin: 1,2_Insertion_carbene rxn: `CCO[O](31) <=> [O]O(13) + C=C(26)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](31) <=> C[CH]OO(70)` origin: intra_H_migration rxn: `CCO[O](31) <=> [CH2]COO(76)` origin: intra_H_migration rxn: `CCCO[O](29) <=> [OH](22) + CCC=O(77)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](31) <=> CCOOO[O](80)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + [OH](22) + CC[O](82)` origin: Peroxyl_Disproportionation rxn: `[O]O(13) + CCO[O](31) <=> CCOOOO(84)` origin: R_Recombination rxn: `CC(33) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CCC[C](C)OO(72)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CC[CH]C(C)OO(40)` origin: H_Abstraction rxn: `C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CC(33) + [CH2]C(CCC)OO(41) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CC(33) + [CH2]CCC(C)OO(43) <=> C[CH2](6) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](31) + CC=CCC(16) <=> CCOO(36) + C[CH]C=CC(48)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC=CC(49) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C=CCC(51) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + CC=[C]CC(52) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCOO(36) + C[C]=CCC(53) <=> CCO[O](31) + CC=CCC(16)` origin: H_Abstraction rxn: `CCO[O](31) + CCC(CC)O[O](30) <=> oxygen(1) + CC[O](82) + CCC([O])CC(64)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCC(CC)O[O](30) <=> oxygen(1) + CCO(87) + CCC(=O)CC(56)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCC(CC)O[O](30) <=> oxygen(1) + CC=O(83) + CCC(O)CC(88)` origin: Peroxyl_Termination rxn: `CCOO(36) + CCC[C](C)OO(72) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CC[CH]C(C)OO(40) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]C(CCC)OO(41) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC(C)OO(43) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC[O](82) + CC[O](82)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC=O(83) + CCO(87)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCO[O](31) <=> CCOOOOCC(90)` origin: R_Recombination rxn: `CCO[O](31) + CCCO[O](29) <=> oxygen(1) + CC[O](82) + CCC[O](85)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCO[O](29) <=> oxygen(1) + CC=O(83) + CCCO(89)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](29) <=> oxygen(1) + CCO(87) + CCC=O(77)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCO[O](29) <=> CCCOOOOCC(91)` origin: R_Recombination rxn: `CCOO[O](92) + CCC(CC)OO[O](67) <=> oxygen(1) + CCO[O](31) + CCC(CC)O[O](30)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCOO[O](92) <=> oxygen(1) + CCO[O](31) + CCO[O](31)` origin: Peroxyl_Disproportionation rxn: `CCOO[O](92) + CCCOO[O](93) <=> oxygen(1) + CCO[O](31) + CCCO[O](29)` origin: Peroxyl_Disproportionation rxn: `CCOO(36) + CC[C](CC)OO(101) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]C(CC)OO(57) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CC(CC)OO(58) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(28) <=> C=CCCC(17)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + [CH2]C=C(111) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CC=C(112) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=CC[CH]C(113) <=> C=CCCC(17)` origin: R_Recombination rxn: `[CH]=C(114) + [CH2]CC(5) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(51) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH2]CCC=C(115) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + C=[C]CCC(116) <=> C=CCCC(17)` origin: R_Recombination rxn: `[H](8) + [CH]=CCCC(117) <=> C=CCCC(17)` origin: R_Recombination rxn: `C=CCCC(17) <=> C=C(26) + C=CC(18)` origin: Retroene rxn: `C[C]CCC(55) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]CCCC(118) <=> C=CCCC(17)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[O]O(13) + C=CC[CH]C(113) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(51) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCC=C(115) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=[C]CCC(116) <=> oxygen(1) + C=CCCC(17)` origin: H_Abstraction rxn: `oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(117)` origin: H_Abstraction rxn: `OO(21) + C=CC[CH]C(113) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]C=CCC(51) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCC=C(115) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + C=[C]CCC(116) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `OO(21) + [CH]=CCCC(117) <=> [O]O(13) + C=CCCC(17)` origin: H_Abstraction rxn: `[O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(41)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C=CCCC(17) <=> CCC[CH]COO(107)` origin: R_Addition_MultipleBond rxn: `CC(33) + CCC(CC)O[O](30) <=> C[CH2](6) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(35) <=> CC(33) + CC[C](CC)OO(101)` origin: H_Abstraction rxn: `C[CH2](6) + CCC(CC)OO(35) <=> CC(33) + C[CH]C(CC)OO(57)` origin: H_Abstraction rxn: `CC(33) + [CH2]CC(CC)OO(58) <=> C[CH2](6) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `C[CH]C=CC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(53) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(53) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(116) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CC[O](82) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CC=O(83) + CCCCCO(130)` origin: Peroxyl_Termination rxn: `CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CCO(87) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCOO(36) + C=CC[CH]C(113) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCO[O](31) + C=CCCC(17) <=> CCOO(36) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCC=C(115) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + C=[C]CCC(116) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCOO(36) + [CH]=CCCC(117) <=> CCO[O](31) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(34) + C=CC[CH]C(113) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCO[O](29) + C=CCCC(17) <=> CCCOO(34) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]CCC=C(115) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(34) + C=[C]CCC(116) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `CCCOO(34) + [CH]=CCCC(117) <=> CCCO[O](29) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(57) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(57) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(58) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(58) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(51) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(113) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(116) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=[C]CCC(116) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(117) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `[CH]=CCCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(51) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCOO[O](92) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](31) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + COO(132) <=> CCOO(36)` origin: 1,2_Insertion_carbene rxn: `[OH](22) + CC[O](82) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + CCO[O](31) <=> CCOO(36)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(133) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(70) <=> CCOO(36)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(76) <=> CCOO(36)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(70) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(76) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + C[CH]OO(70)` origin: H_Abstraction rxn: `[O]O(13) + CCOO(36) <=> OO(21) + [CH2]COO(76)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(51) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(76) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(70) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(76) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C=CCCC(17) + CCC(CC)O[O](30) <=> [CH2]C=CCC(51) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCC(CC)OO(35) <=> C=CCCC(17) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CC[O](82) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(70) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `[CH2]COO(76) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)OO(35) <=> O(62) + CC[O](82) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCC(CC)OO(35) <=> O(62) + CCO[O](31) + CCC([O])CC(64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(70) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(76) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]COO(76) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(136) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(136) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(124) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]OO(138) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(138) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `CCOO(36) + CCOO(36) <=> O(62) + CC[O](82) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](31) + CC([O])CC(C)OO(129)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](82) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CC[O](82) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C=CC[CH]C(113) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(113) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C=CC[CH]C(113) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CC(C)OO(42) <=> [CH2]C=CCC(51) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(113) + pentane(2)` origin: H_Abstraction rxn: `C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(51) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C=[C]CCC(116) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `OO(21) + CCOO(36) <=> [O]O(13) + O(62) + CC[O](82)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC[O](145) <=> CCCCC[O](127)` origin: 1,2_Insertion_carbene rxn: `[H](8) + CCCCC=O(106) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `C=O(153) + [CH2]CCC(9) <=> CCCCC[O](127)` origin: R_Addition_MultipleBond rxn: `CCCCC[O](127) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CC[CH]CCO(156) <=> CCCCC[O](127)` origin: intra_H_migration rxn: `CCCCC[O](127) <=> [CH2]CCCCO(158)` origin: intra_H_migration rxn: `oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131)` origin: R_Recombination rxn: `CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC[O](127) <=> CCCCCOOO(161)` origin: R_Recombination rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130)` origin: Disproportionation rxn: `CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(49) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(52) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `C[C]=CCC(53) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(40) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(42) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(41) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(43) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> CCC(CC)O[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> C[CH]C(CC)OO(57) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCC(CC)OO(35) <=> [CH2]CC(CC)OO(58) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(113)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(115)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(116)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(117)` origin: H_Abstraction rxn: `[OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(150)` origin: R_Addition_MultipleBond rxn: `[OH](22) + C=CCCC(17) <=> CCC[CH]CO(155)` origin: R_Addition_MultipleBond rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> C=CC[CH]C(113) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]C=CCC(51) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]CCC=C(115) + CCCC(C)O(143)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(113) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(115) + CCCCCO(130)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(136) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(123) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(124) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(108) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(107) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(109) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(138) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(110) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127)` origin: H_Abstraction rxn: `[OH](22) + CCCC(C)[O](61) <=> O(62) + CCCC(C)=O(39)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCCC=O(106) + CCCC(C)O(143)` origin: Disproportionation rxn: `CCCC(C)[O](61) + CCCCC[O](127) <=> CCCC(C)=O(39) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104)` origin: Peroxyl_Disproportionation rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + C=CC[CH]C(113)` origin: H_Abstraction rxn: `[CH2]CC(5) + C=CCCC(17) <=> CCC(32) + [CH2]C=CCC(51)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCC=C(115) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + C=[C]CCC(116) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `CCC(32) + [CH]=CCCC(117) <=> [CH2]CC(5) + C=CCCC(17)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC[O](127) <=> CCC(32) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CC=CC(C)OO(97) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> C=CCC(C)OO(98) + CCCCCO(130)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]COO(78) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]COO(78) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `O(62) + C=CCCC(17) <=> CCCCCO(130)` origin: 1,3_Insertion_ROR rxn: `O(62) + C=CCCC(17) <=> CCCC(C)O(143)` origin: 1,3_Insertion_ROR rxn: `C[CH]O(170) + C=CC[CH]C(113) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](82) + C=CC[CH]C(113) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]C=CCC(51) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](82) + [CH2]C=CCC(51) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCC=C(115) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](82) + [CH2]CCC=C(115) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + C=[C]CCC(116) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](82) + C=[C]CCC(116) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]O(170) + [CH]=CCCC(117) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `CC[O](82) + [CH]=CCCC(117) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + [CH2]CCCC(12) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `C=C[O](168) + C[CH]CCC(11) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `C[C]=O(169) + C[CH]CCC(11) <=> CC=O(83) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(79) + CC(CC(C)OO)OO(126) <=> CCCOO(34) + C[C](CC(C)OO)OO(136)` origin: H_Abstraction rxn: `[CH2]CCOO(79) + CC(CC(C)OO)OO(126) <=> CCCOO(34) + CC([CH]C(C)OO)OO(123)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]C(CC(C)OO)OO(124) <=> [CH2]CCOO(79) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> CCCO[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> C[CH]COO(78) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> CC[CH]OO(100) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO(34) + CCCCC[O](127) <=> [CH2]CCOO(79) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127)` origin: H_Abstraction rxn: `CC=O(83) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(83) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCOO[O](93) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](29) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[C-]#[O+](164) + CCCC(4) <=> CCCCC=O(106)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CCCC=O(147) <=> CCCCC=O(106)` origin: 1,2_Insertion_carbene rxn: `C=COCCC(181) <=> CCCCC=O(106)` origin: 1,3_sigmatropic_rearrangement rxn: `CCCC=CO(182) <=> CCCCC=O(106)` origin: Ketoenol rxn: `C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(106)` origin: R_Recombination rxn: `C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CC[CH]CC=O(184) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + C[CH]CCC=O(186) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC=C[O](187) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(106)` origin: R_Recombination rxn: `[H](8) + CCCC[C]=O(189) <=> CCCCC=O(106)` origin: R_Recombination rxn: `CCCCC=O(106) <=> C=CO(166) + C=CC(18)` origin: Retroene rxn: `[CH2]C(C)CCO(190) <=> C[CH]CCCO(157)` origin: 1,2_shiftC rxn: `O(62) + C=CC[CH]C(113) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `C=C(26) + C[CH]CO(191) <=> C[CH]CCCO(157)` origin: 1,3_Insertion_ROR rxn: `[H](8) + CC=CCCO(192) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCO(193) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `[CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(157)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCO(156) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCCCO(158) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `CCC[CH]CO(155) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `C[CH]CCCO(157) <=> CCCC[CH]O(154)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(106)` origin: H_Abstraction rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + CC=CCCO(192)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + C=CCCCO(193)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCO(157) <=> CC(CCCO)O[O](195)` origin: R_Recombination rxn: `CC[CH]CC(7) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + CCCC[CH]O(154) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(106)` origin: HO2_Elimination_from_PeroxyRadical rxn: `OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(106)` origin: H_Abstraction rxn: `[O]O(13) + CCCCC=O(106) <=> CCCC[CH]OOO(197)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCCC=O(106) <=> CCCCC([O])OO(198)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + CC=CCCO(192)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> OO(21) + C=CCCCO(193)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCCO(157) <=> oxygen(1) + CCCCCO(130)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCO(157) <=> CC(CCCO)OO(199)` origin: R_Recombination rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CC[CH]CC=O(184)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + C[CH]CCC=O(186)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCC(32) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(106)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CCCC[C]=O(189)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]C=CC(48) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]C=CC(48) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CC=CC(49) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(52) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=[C]CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(53) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=CCC(53) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> C[CH]C=CC(48) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CC=CC(49) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCO(157) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=[C]CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[C]=CCC(53) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCC(CC)O[O](30) <=> CCCC=C[O](187) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCC(CC)OO(35) <=> CCCCC=O(106) + CCC(CC)O[O](30)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)O[O](30) <=> CC=CCCO(192) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)O[O](30) <=> C=CCCCO(193) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(40) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(42) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(41) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCOO(34) + CC[CH]CC=O(184) <=> CCCO[O](29) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(34) + C[CH]CCC=O(186) <=> CCCO[O](29) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCO[O](29) + CCCCC=O(106) <=> CCCOO(34) + CCCC=C[O](187)` origin: H_Abstraction rxn: `CCCOO(34) + [CH2]CCCC=O(188) <=> CCCO[O](29) + CCCCC=O(106)` origin: H_Abstraction rxn: `CCCOO(34) + CCCC[C]=O(189) <=> CCCO[O](29) + CCCCC=O(106)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC=C[O](187) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC[C]=O(189) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]C(CC)OO(57) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]C(CC)OO(57) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CC(CC)OO(58) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CC(CC)OO(58) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCC(CC)OO(35) <=> CCC(CC)O[O](30) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCC(CC)OO(35) <=> CC[C](CC)OO(101) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(57) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(58) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCCO[O](104) <=> CCCC=C[O](187) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(192) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(193) + CCCCCOO(105)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]C=CCC(51) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCC=C(115) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(116) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=[C]CCC(116) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH]=CCCC(117) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106)` origin: Disproportionation rxn: `C=CC[CH]C(113) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=CCCC(17) + C[CH]CCCO(157) <=> [CH2]C=CCC(51) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCC=C(115) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=[C]CCC(116) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH]=CCCC(117) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCCC=O(106) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[C](CC(C)OO)OO(136) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + C[C](CC(C)OO)OO(136) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + CC([CH]C(C)OO)OO(123) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]C(CC(C)OO)OO(124) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(136) + CCCCCO(130)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(123) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(124) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126)` origin: H_Abstraction rxn: `CCCC[CH]O(154) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + CCCC[CH]OO(138) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC[CH]OO(138) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCC[CH]O(154) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCCO(157) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CCOO(108) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCC[CH]COO(107) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `C[CH]CCCOO(109) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `CCCC[CH]OO(138) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `[CH2]CCCCOO(110) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105)` origin: H_Abstraction rxn: `[O]O(13) + CCCC[CH]O(154) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `OO(21) + C[CH]CCCO(157) <=> [O]O(13) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCO[O](29) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(78) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]COO(78) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]OO(100) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCOO(79) + CCCC[CH]O(154) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCOO(34) + C[CH]CCCO(157) <=> CCCO[O](29) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]COO(78) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `[CH2]CCOO(79) + CCCCCO(130) <=> CCCOO(34) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CC[CH]CC=O(184) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> C[CH]CCC=O(186) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> [CH2]CCCC=O(188) + CCCCCO(130)` origin: H_Abstraction rxn: `CCCCC=O(106) + CCCCC[O](127) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `[OH](22) + CCCC[CH]O(154) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `[OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C=C[O](168) + CCCC[CH]O(154) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `C=C[O](168) + CCCCC[O](127) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCC[CH]O(154) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `C[C]=O(169) + CCCCC[O](127) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC=C[O](187) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](82) + CC[CH]CC=O(184) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](82) + C[CH]CCC=O(186) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](82) + CCCC=C[O](187) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](82) + [CH2]CCCC=O(188) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[O](82) + CCCC[C]=O(189) <=> CC=O(83) + CCCCC=O(106)` origin: Disproportionation rxn: `CC=O(83) + C[CH]CCCO(157) <=> C=C[O](168) + CCCCCO(130)` origin: H_Abstraction rxn: `CC=O(83) + C[CH]CCCO(157) <=> C[C]=O(169) + CCCCCO(130)` origin: H_Abstraction rxn: `CC[CH]CC=O(184) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC=O(186) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC=C[O](187) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `[CH2]CCCC=O(188) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCC[C]=O(189) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106)` origin: Disproportionation rxn: `CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC=C[O](187) + CCCCCO(130)` origin: H_Abstraction rxn: `[CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157)` origin: H_Abstraction rxn: `CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC[C]=O(189) + CCCCCO(130)` origin: H_Abstraction rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130)` origin: Disproportionation rxn: `C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130)` origin: Disproportionation rxn: `CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC=O(106) + CCCC(C)OO(24)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC=O(106) + CCC(CC)OO(35)` origin: Peroxyl_Termination rxn: `CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(106) + CCCCCOO(105)` origin: Peroxyl_Termination rxn: `[O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `CCCOO[O](93) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(34) + CCCCC=O(106)` origin: Peroxyl_Termination The tested model has 640 reactions that the original model does not have. ❌ rxn: `oxygen(1) + C[CH]CCCOO(60) <=> CC(CCCOO)O[O](108)` origin: R_Recombination rxn: `CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(115)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CCC(CC)O[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(38)` origin: H_Abstraction rxn: `CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCCCCO[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(39)` origin: H_Abstraction rxn: `C[CH]CCCOO(60) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(39)` origin: H_Abstraction rxn: `CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CCCOO(60) <=> CC(CCCOO)OO(121)` origin: R_Recombination rxn: `[O]O(13) + CC(C[CH]COO)OO(115) <=> oxygen(1) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + pentane(2)` origin: H_Abstraction rxn: `OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `OO(21) + CC(C[CH]COO)OO(115) <=> [O]O(13) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121)` origin: Disproportionation rxn: `CC(C[CH]COO)OO(115) + CCCCCOO(39) <=> CDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(60) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(115) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](189) The original model has 75 reactions that the tested model does not have. ❌ rxn: `C[CH2](6) + [CH2]CC(5) <=> pentane(2)` origin: R_Recombination rxn: `CCO[O](31) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](30) <=> C=CCCC(17) + CCC(CC)OO(35)` origin: Disproportionation rxn: `[O]O(13) + C[CH2](6) <=> CCOO(36)` origin: R_Recombination rxn: `CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36)` origin: H_Abstraction rxn: `CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24)` origin: H_Abstraction rxn: `CCOO(36) + CCC(CC)O[O](30) <=> CCO[O](31) + CCC(CC)OO(35)` origin: H_Abstraction rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17)` origin: Disproportionation rxn: `OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36)` origin: H_Abstraction rxn: `C[CH2](6) + [CH2]CCOO(79) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCO[O](31) + CCCOO(34) <=> CCOO(36) + CCCO[O](29)` origin: H_Abstraction rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> CCCCCOO(105)` origin: R_Recombination rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127)` origin: Peroxyl_Disproportionation rxn: `CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(35) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](30)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(34) + CCCCCOO(105) <=> O(62) + CCCO[O](29) + CCCCC[O](127)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(83)` origin: Peroxyl_Termination rxn: `CCCO[O](29) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(79) + [CH2]CCCC(12) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `CCCO[O](29) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[CH2]CCOO(79) + C[CH]CCC(11) <=> CCCOO(34) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `[OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17)` origin: Disproportionation rxn: `CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106)` origin: intra_H_migration rxn: `[O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106)` origin: Disproportionation rxn: `[O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `CCCCC[O](127) + CCC(CC)O[O](30) <=> CCCCC=O(106) + CCC(CC)OO(35)` origin: Disproportionation rxn: `CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105)` origin: Disproportionation rxn: `CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126)` origin: Disproportionation rxn: `[OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCO[O](29) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation rxn: `CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2)` origin: Disproportionation rxn: `CCCCC[O](127) <=> C[CH]CCCO(157)` origin: intra_H_migration rxn: `[CH2]CCOO(79) + CCCCC[O](127) <=> CCCOO(34) + CCCCC=O(106)` origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](36) <=> C[CH]CCCOO(60)` origin: intra_H_migration
Observables Test Case: liquid_oxidation Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅
### Regression test nitrogen: Reference: Execution time (DD:HH:MM:SS): 00:00:01:25 Current: Execution time (DD:HH:MM:SS): 00:00:01:28 Reference: Memory used: 2882.51 MB Current: Memory used: 2888.19 MB
nitrogen Passed Core Comparison ✅ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅
nitrogen Failed Edge Comparison ❌ Original model has 133 species. Test model has 133 species. ✅ Original model has 983 reactions. Test model has 983 reactions. ✅ Non-identical thermo! ❌ original: `O1[C]=N1` tested: `O1[C]=N1` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 116.46| 53.90| 11.62| 12.71| 13.49| 13.96| 14.14| 13.85| 13.58| | 141.64| 58.66| 12.26| 12.27| 12.09| 11.96| 12.26| 12.72| 12.15| thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) Non-identical kinetics! ❌ original: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + H2CNH(61) <=> [CH2]NO(95)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(97)` origin: R_Addition_MultipleBond tested: rxn: `CH3(17) + H2CNH(61) <=> [CH2]NC(99)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(99)` origin: R_Addition_MultipleBond tested: rxn: `NH2(41) + H2CNH(61) <=> [CH2]NN(97)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 1.10| 2.31| 2.86| 3.10| 3.18| 3.05| 2.47| 1.87| |k(T): | -3.31| -0.68| 0.84| 1.82| 2.96| 3.59| 4.30| 4.56| kinetics: `Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(107)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(17) <=> [CH2]OC(108)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.56| -23.98| -17.61| -13.35| -8.00| -4.78| -0.43| 1.77| kinetics: `Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond tested: rxn: `O(4) + HNO(48) <=> HNOO(47)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.87| 2.42| 3.40| 4.08| 4.98| 5.57| 6.45| 6.96| |k(T): | 2.54| 3.81| 4.61| 5.17| 5.92| 6.41| 7.15| 7.60| kinetics: `Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + HNO(48) <=> HONHO(74)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.97| 2.24| 2.83| 3.11| 3.24| 3.14| 2.64| 2.09| |k(T): | -2.30| 0.02| 1.33| 2.14| 3.06| 3.53| 3.97| 4.05| kinetics: `Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic tested: rxn: `NCO(66) <=> O1[C]=N1(126)` origin: Intra_R_Add_Endocyclic |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -49.54| -33.65| -24.16| -17.85| -10.01| -5.35| 0.80| 3.82| |k(T): | -66.25| -46.19| -34.19| -26.21| -16.28| -10.36| -2.54| 1.31| kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` kinetics: `Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")` Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H
Observables Test Case: NC Comparison ✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅
### Regression test oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:02:28 Current: Execution time (DD:HH:MM:SS): 00:00:02:33 Reference: Memory used: 2757.35 MB Current: Memory used: 2764.81 MB
oxidation Passed Core Comparison ✅ Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Failed Edge Comparison ❌ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3(19) <=> CO[C]=O(82)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -12.00| -7.52| -4.78| -2.91| -0.52| 0.98| 3.09| 4.24| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3(19) <=> [CH2]OC(86)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.44| 1.23| 2.29| 3.03| 4.04| 4.71| 5.73| 6.35| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH2CO(25) <=> C=[C]OC(89)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -1.21| 0.50| 1.58| 2.33| 3.34| 4.01| 5.01| 5.60| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond tested: rxn: `CH3(19) + CH3CHO(35) <=> C[CH]OC(92)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond tested: rxn: `OH(5) + CH2O(18) <=> [CH2]OO(71)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -19.98| -13.28| -9.19| -6.42| -2.88| -0.68| 2.40| 4.05| |k(T): | -18.71| -12.02| -7.94| -5.17| -1.63| 0.57| 3.64| 5.29| kinetics: `Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH2O(18) <=> [CH2]OC=O(123)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.15| -2.30| -0.55| 0.64| 2.16| 3.11| 4.45| 5.18| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond tested: rxn: `HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.80| 2.53| 3.60| 4.34| 5.29| 5.90| 6.77| 7.25| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -40.87| -29.38| -22.48| -17.88| -12.13| -8.68| -4.08| -1.78| |k(T): | -42.32| -30.58| -23.49| -18.74| -12.74| -9.10| -4.16| -1.61| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond tested: rxn: `CH2O(18) + C2H5(29) <=> [CH2]OCC(146)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.09| 1.54| 2.47| 3.13| 4.03| 4.63| 5.57| 6.14| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + C2H5(29) <=> CCO[C]=O(164)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.67| -6.69| -4.25| -2.59| -0.44| 0.91| 2.82| 3.87| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3(19) <=> OH(5) + COC=O(194)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -0.21| 1.52| 2.59| 3.34| 4.32| 4.95| 5.89| 6.43| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 0.32| 1.83| 2.77| 3.43| 4.31| 4.87| 5.72| 6.22| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")` kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond tested: rxn: `O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.64| -6.55| -4.10| -2.46| -0.42| 0.81| 2.45| 3.26| |k(T): | -34.55| -23.96| -17.60| -13.34| -8.00| -4.77| -0.43| 1.78| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + HCO(14) <=> O=[C]OC=O(206)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -10.34| -6.25| -3.80| -2.16| -0.12| 1.11| 2.75| 3.56| |k(T): | -22.29| -14.96| -10.55| -7.60| -3.91| -1.68| 1.31| 2.82| kinetics: `Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -50.52| -36.53| -28.14| -22.55| -15.56| -11.36| -5.77| -2.97| |k(T): | -51.97| -37.74| -29.16| -23.41| -16.17| -11.79| -5.85| -2.80| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -13.86| -9.12| -6.27| -4.38| -2.00| -0.58| 1.32| 2.27| |k(T): | -15.32| -10.33| -7.29| -5.23| -2.61| -1.00| 1.24| 2.44| kinetics: `Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -17.15| -11.44| -8.01| -5.72| -2.86| -1.15| 1.14| 2.29| |k(T): | -18.61| -12.64| -9.02| -6.58| -3.47| -1.57| 1.07| 2.46| kinetics: `Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.69| -2.92| -1.25| -0.14| 1.25| 2.08| 3.19| 3.75| |k(T): | -7.15| -4.12| -2.26| -1.00| 0.64| 1.66| 3.12| 3.92| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -7.51| -4.28| -2.34| -1.05| 0.57| 1.54| 2.83| 3.48| |k(T): | -8.96| -5.48| -3.35| -1.91| -0.04| 1.12| 2.76| 3.65| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -23.74| -16.45| -12.08| -9.16| -5.52| -3.33| -0.42| 1.04| |k(T): | -25.19| -17.66| -13.09| -10.02| -6.13| -3.75| -0.49| 1.21| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -5.05| -2.44| -0.87| 0.18| 1.49| 2.27| 3.32| 3.84| |k(T): | -1.20| 0.33| 1.30| 1.97| 2.87| 3.44| 4.31| 4.81| kinetics: `Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -3.73| -1.38| 0.07| 1.05| 2.33| 3.13| 4.27| 4.90| |k(T): | 2.95| 3.41| 3.77| 4.07| 4.54| 4.91| 5.59| 6.08| kinetics: `Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: `Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Non-identical kinetics! ❌ original: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond tested: rxn: `[O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -8.95| -5.03| -2.67| -1.08| 0.93| 2.14| 3.80| 4.65| |k(T): | -9.68| -5.64| -3.17| -1.51| 0.62| 1.93| 3.76| 4.74| kinetics: `Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")` Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction. Non-identical kinetics! ❌ original: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond tested: rxn: `CO2(13) + CH2OH(30) <=> O=[C]OCO(231)` origin: R_Addition_MultipleBond |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -6.96| -3.91| -2.03| -0.75| 0.90| 1.93| 3.40| 4.21| |k(T): | -34.24| -23.66| -17.30| -13.04| -7.69| -4.47| -0.13| 2.08| kinetics: `Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")` kinetics: `Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")` kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond
Observables Test Case: Oxidation Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅
### Regression test sulfur: Reference: Execution time (DD:HH:MM:SS): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:56 Reference: Memory used: 2856.92 MB Current: Memory used: 2864.41 MB
sulfur Passed Core Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌ Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: `O(4) + SO2(15) (+N2) <=> SO3(16) (+N2)` origin: primarySulfurLibrary
Observables Test Case: SO2 Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅
### Regression test superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:00:36 Current: Execution time (DD:HH:MM:SS): 00:00:00:36 Reference: Memory used: 2936.14 MB Current: Memory used: 2944.95 MB
superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅ Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
### Regression test RMS_constantVIdealGasReactor_superminimal: Reference: Execution time (DD:HH:MM:SS): 00:00:02:25 Current: Execution time (DD:HH:MM:SS): 00:00:02:25 Reference: Memory used: 3481.27 MB Current: Memory used: 3476.68 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅ Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅
### Regression test RMS_CSTR_liquid_oxidation: Reference: Execution time (DD:HH:MM:SS): 00:00:05:54 Current: Execution time (DD:HH:MM:SS): 00:00:06:16 Reference: Memory used: 3433.66 MB Current: Memory used: 3451.59 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(29) spc: CCO[O](36) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(160) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(110) spc: C=CCC(C)O(147) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(192) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](36) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](36) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(61)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(58) <=> CCC(37) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CCCO[O](35) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(58) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(29) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(29) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(29) <=> CCCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation The tested model has 58 reactions that the original model does not have. ❌ rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95)` origin: intra_H_migration rxn: `[O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95)` origin: Peroxyl_Termination rxn: `CCCC(C)[O](41) <=> [CH2]CCC(C)O(110)` origin: intra_H_migration rxn: `oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCC(C)O[O](22) <=> C=CC(19) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC(CC)O[O](20) <=> C=CC(19) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[CH2]CC(5) + CCCCCO[O](61) <=> C=CC(19) + CCCCCOO(78)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CC(5) <=> C=CC(19) + CCC(156)` origin: Disproportionation rxn: `CCCO[O](155) <=> [O]O(13) + C=CC(19)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[CH2]CC(5) + CCCO[O](155) <=> C=CC(19) + CCCOO(160)` origin: Disproportionation rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + [OH](25) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCC(C)O[O](22) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](41)` origin: Peroxyl_Disproportionation rxn: `CCCO[O](155) + CCCO[O](155) <=> oxygen(1) + CCC[O](178) + CCC[O](178)` origin: Peroxyl_Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(110) <=> [O]O(13) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(110) <=> OO(23) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCCC(C)O[O](22) <=> C=CCC(C)O(147) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCC(CC)O[O](20) <=> C=CCC(C)O(147) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(147) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(110) <=> CCC(156) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CCCO[O](155) + [CH2]CCC(C)O(110) <=> CCCOO(160) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C=CCC(C)O(147) <=> CC=O(104) + C=CC(19)` origin: Retroene rxn: `[OH](25) + CCC[O](178) <=> CCCOO(160)` origin: R_Recombination rxn: `CCCOO(160) + CCC(CC)OO(24) <=> O(42) + CCC[O](178) + CCC(CC)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(160) + CCCC(C)OO(27) <=> O(42) + CCC[O](178) + CCCC(C)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(160) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(23) + CCCOO(160) <=> [O]O(13) + O(42) + CCC[O](178)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `[OH](25) + [CH2]CCC(C)O(110) <=> O(42) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CCCOO(160) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(160) + CCCOO(160) <=> O(42) + CCC[O](178) + CCCO[O](155)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]CCC(11) <=> C[CH2](6) + C=CC(19)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CCCO[O](155) <=> oxygen(1) + O(42) + CCC=O(179)` origin: Peroxyl_Termination rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](22) <=> CCC=O(179) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](20) <=> CCC=O(179) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[OH](25) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(160)` origin: Disproportionation
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 248 species. ❌ Original model has 1508 reactions. Test model has 2057 reactions. ❌ The original model has 43 species that the tested model does not have. ❌ spc: CCOOO[O](70) spc: COO(96) spc: [CH2]COCCC(144) spc: C[CH]COCC(146) spc: [CH2]CCOCC(147) spc: CCCOCC(149) spc: CC[CH]COO(157) spc: C[CH]C(C)OO(158) spc: CCC(C)C=O(159) spc: CCC1OC1C(160) spc: CCC=C(C)OO(161) spc: CCC=COO(162) spc: C=CC(C)OO(163) spc: CCC(O)C(C)[O](164) spc: CC=C(CC)OO(165) spc: C=CC(CC)OO(166) spc: CC=COO(167) spc: CCC([O])C(C)O(168) spc: CCC(O[O])C(C)OO(169) spc: CCC(OO)C(C)O[O](170) spc: CC=CC(177) spc: C=CC(C)C(178) spc: [CH2]C=CC(179) spc: C[CH]C=CC(181) spc: [CH]=CCC(183) spc: CC=[C]CC(184) spc: C[C]=CCC(185) spc: CC[C]CC(186) spc: [CH]C(187) spc: O-2(188) spc: CCC1CO1(189) spc: CC1OC1C(190) spc: CC1[CH]O1(191) spc: CC[C]1OC1C(192) spc: CCC1[CH]O1(193) spc: CCC1O[C]1C(194) spc: [CH2]C1OC1C(195) spc: C[CH]C1OC1C(196) spc: [CH2]C1OC1CC(197) spc: [CH2]CC1OC1C(198) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The tested model has 85 species that the original model does not have. ❌ spc: CC(=O)CCOO(115) spc: C=C(C)OC(C)OO(116) spc: CC(O)=CC(C)OO(117) spc: C=C(O)CC(C)OO(118) spc: CC1CC(C)(O)OO1(119) spc: CC(=O)CC(C)[O](120) spc: C[CH]CC(C)=O(121) spc: CC(=O)CC(C)O[O](122) spc: C=C(C)[O](123) spc: CC(=O)C[CH]OO(124) spc: C[C](CC(C)=O)OO(125) spc: CC([O])=CC(C)OO(127) spc: [CH2]C(CC(C)=O)OO(128) spc: CC(C[C]=O)OO(129) spc: C=C([O])CC(C)OO(130) spc: C=C(C)O(131) spc: C=COO(132) spc: C[C](O)CC(C)OO(133) spc: CC(CC(C)([O])O)OO(137) spc: CC(=O)CC(C)OO[O](140) spc: [CH2]CCCO(144) spc: [CH2]CO(146) spc: C=CCC(C)O(147) spc: [CH2]C(C)O(148) spc: CC(O)CCCO[O](154) spc: CC(O)CCCOO(159) spc: C=[C]C(173) spc: C[C]C(175) spc: [CH]CC(176) spc: CC(C)O[O](181) spc: CC(C)O(182) spc: CC1COC1C(185) spc: C=COC(C)C(186) spc: C=CCOCC(188) spc: C=O(192) spc: CC[CH]O(193) spc: C[CH]CO(194) spc: [CH2]CCO(195) spc: C=CCCO(196) spc: C=CC=CC(197) spc: C=CCC=C(198) spc: C=CCC(C)[O](199) spc: C=CC[CH]O(200) spc: C=CC[C](C)O(201) spc: C=C[CH]C(C)O(202) spc: [CH2]C(O)CC=C(203) spc: C=[C]CC(C)O(204) spc: [CH]=CCC(C)O(205) spc: C[C]CC(C)O(206) spc: [CH]CCC(C)O(207) spc: CC(O)CCCO(208) spc: CC(O)CC(C)O(209) spc: C[CH]OOCCC(210) spc: CCCOC(C)[O](211) spc: C=COC(212) spc: CC=CO(213) spc: CC=C[O](214) spc: [CH2]CC=O(215) spc: CC[C]=O(216) spc: [H][H](217) spc: [CH2]O(218) spc: C[O](219) spc: CCC(O)O[O](220) spc: CC[CH]OOO(221) spc: CCC([O])OO(222) spc: [O]OCO(223) spc: [CH2]OOO(224) spc: [O]COO(225) spc: CCC1OOC1C(227) spc: C=COOCCC(228) spc: C=COC(O)CC(229) spc: CC=COOCC(230) spc: CC=COC(C)O(231) spc: CC1COO1(232) spc: C=COOC(233) spc: C=COCO(234) spc: CCCOOCC(235) spc: CC1CCO1(236) spc: CC1COC1(237) spc: C=CCOC(238) spc: [CH2]OCC(240) spc: CCC1COO1(241) spc: CC=COOC(242) spc: CC=COCO(243) spc: C1COO1(244) Non-identical thermo! ❌ original: `[H]` tested: `[H]` |Hf(300K) |S(300K) |Cp(300K) |Cp(400K) |Cp(500K) |Cp(600K) |Cp(800K) |Cp(1000K) |Cp(1500K) | |----------|----------|----------|----------|----------|----------|----------|----------|----------| | 53.03| 26.58| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| | 52.18| 24.75| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| 4.97| thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 493 reactions that the tested model does not have. ❌ rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](36) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](36)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16)` origin: Disproportionation rxn: `[O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13)` origin: Peroxyl_Disproportionation rxn: `[O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](19)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + CO[O](60) <=> CCO[O](36)` origin: 1,2_Insertion_carbene rxn: `CCO[O](36) <=> [O]O(13) + C=C(31)` origin: HO2_Elimination_from_PeroxyRadical rxn: `CCO[O](36) <=> [CH2]COO(62)` origin: intra_H_migration rxn: `oxygen(1) + CCO[O](36) <=> CCOOO[O](70)` origin: R_Recombination rxn: `CCOO(72) + CC[C](CC)OO(52) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CC(CC)OO(30) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCC[C](C)OO(67) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]C(CCC)OO(47) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCC(C)OO(49) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + [OH](21) <=> [O]OO(24)` origin: R_Recombination rxn: `[CH2](3) + COO(96) <=> CCOO(72)` origin: 1,2_Insertion_carbene rxn: `[OH](21) + CC[O](97) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + CCO[O](36) <=> CCOO(72)` origin: R_Recombination rxn: `[CH3](10) + [CH2]OO(92) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + C[CH]OO(65) <=> CCOO(72)` origin: R_Recombination rxn: `[H](8) + [CH2]COO(62) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + C[CH]OO(65) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]COO(62) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)OO(23) <=> O(40) + CC[O](97) + CCC(CC)O[O](19)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCC(CC)OO(23) <=> O(40) + CCO[O](36) + CCC([O])CC(39)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CC[O](97) + CCCC(C)O[O](33)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CC[O](97) + CCCCCO[O](71)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCOO(72) + CCCCCOO(90) <=> O(40) + CCO[O](36) + CCCCC[O](91)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(62) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCCOO(59) + CCCC(C)[O](64) <=> CCCO[O](35) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> C[CH]COO(54) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> CC[CH]OO(51) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCOO(59) + CCCC(C)[O](64) <=> [CH2]CCOO(55) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> CCO[O](36) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> C[CH]OO(65) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)[O](64) <=> [CH2]COO(62) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[O]OO(24) + CCCC(C)OO[O](106) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33)` origin: Peroxyl_Disproportionation rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128)` origin: 1,2_Insertion_carbene rxn: `[H](8) + C=COCCC(143) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `[CH2]COCCC(144) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]OCC(145) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `C[CH]COCC(146) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `[CH2]CCOCC(147) <=> C[CH]OCCC(128)` origin: intra_H_migration rxn: `CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2)` origin: H_Abstraction rxn: `[OH](21) + CCC(37) <=> O(40) + C[CH]C(32)` origin: H_Abstraction rxn: `C[CH]O(122) + CCO[O](36) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + CCO[O](36) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]OO(65) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + C[CH]OO(65) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]COO(62) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `CC[O](97) + [CH2]COO(62) <=> CC=O(61) + CCOO(72)` origin: Disproportionation rxn: `C[CH]C(32) + CCCC(C)O(107) <=> CCC(37) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `CCC(37) + CCCC(C)[O](64) <=> [CH2]CC(5) + CCCC(C)O(107)` origin: H_Abstraction rxn: `[CH2](3) + CC[CH]COO(157) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(158) <=> CC[CH]C(C)OO(46)` origin: 1,2_Insertion_carbene rxn: `CC[CH]C(C)OO(46) <=> [OH](21) + CCC(C)C=O(159)` origin: 1,2_shiftC rxn: `[CH2]C(C)C(C)OO(137) <=> CC[CH]C(C)OO(46)` origin: 1,2_shiftC rxn: `[H](8) + CCC=C(C)OO(161) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[H](8) + CC=CC(C)OO(139) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + CCC=COO(162) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[CH3](10) + C=CC(C)OO(163) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCC[C](C)OO(67)` origin: intra_H_migration rxn: `[CH2]C(CCC)OO(47) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `[CH2]CCC(C)OO(49) <=> CC[CH]C(C)OO(46)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) <=> CCC(O)C(C)[O](164)` origin: intra_OH_migration rxn: `[CH2](3) + C[CH]C(C)OO(158) <=> C[CH]C(CC)OO(29)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C[CH]C(C)OO(158) <=> C[CH]C(CC)OO(29)` origin: 1,2_Insertion_carbene rxn: `C[CH]C(CC)OO(29) <=> [OH](21) + CCC(C)C=O(159)` origin: 1,2_shiftC rxn: `[H](8) + CC=C(CC)OO(165) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CC(CC)OO(166) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH2](6) + CC=COO(167) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]C(CC)OO(29) <=> CC[C](CC)OO(52)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(30) <=> C[CH]C(CC)OO(29)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(30) <=> C[CH]C(CC)OO(29)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(29) <=> CCC([O])C(C)O(168)` origin: intra_OH_migration rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCC=C(C)OO(161)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `oxygen(1) + CC[CH]C(C)OO(46) <=> CCC(O[O])C(C)OO(169)` origin: R_Recombination rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> [O]O(13) + CC=C(CC)OO(165)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> [O]O(13) + C=CC(CC)OO(166)` origin: Disproportionation rxn: `oxygen(1) + C[CH]C(CC)OO(29) <=> CCC(OO)C(C)O[O](170)` origin: R_Recombination rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CC[C](CC)OO(52) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(30) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CC[C](CC)OO(52) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(30) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCC[C](C)OO(67) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(58) <=> CCC[C](C)OO(67) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(47) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(49) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(140) + pentane(2)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCCCCOO(90)` origin: Disproportionation rxn: `CCCCCO[O](71) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCCCCOO(90)` origin: Disproportionation rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> C=CC[CH]C(81) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C=CCCC(25) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCC=C(84) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=[C]CCC(85) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH]=CCCC(86) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(29) <=> C=CC[CH]C(81) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(83) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCC=C(84) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C=[C]CCC(85) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH]=CCCC(86) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC[CH]COO(75) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCC[CH]OO(94) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCCOO(78) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC[CH]COO(75) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCC[CH]OO(94) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCCOO(78) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]COO(54) + CCCC(C)OO(58) <=> CCCOO(59) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CC[CH]OO(51) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCOO(55) + CCCC(C)OO(58) <=> CCCOO(59) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[CH]COO(54) + CCC(CC)OO(23) <=> CCCOO(59) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(29) <=> CC[CH]OO(51) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCOO(55) + CCC(CC)OO(23) <=> CCCOO(59) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC=O(61) + CC[CH]C(C)OO(46) <=> C=C[O](120) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + CC[CH]C(C)OO(46) <=> C[C]=O(121) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]C(CC)OO(29) <=> C=C[O](120) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]C(CC)OO(29) <=> C[C]=O(121) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC(37) + CC[CH]C(C)OO(46) <=> C[CH]C(32) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC(37) + C[CH]C(CC)OO(29) <=> C[CH]C(32) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2](3) + CC=CC(177) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + C=CCC(17) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC=CC(177) <=> CC=CCC(16)` origin: 1,2_Insertion_carbene rxn: `C=CC(C)C(178) <=> CC=CCC(16)` origin: 1,3_sigmatropic_rearrangement rxn: `[CH3](10) + [CH2]C=CC(179) <=> CC=CCC(16)` origin: R_Recombination rxn: `C[CH2](6) + [CH]=CC(180) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[CH]C=CC(181) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]CC=CC(182) <=> CC=CCC(16)` origin: R_Recombination rxn: `[CH3](10) + [CH]=CCC(183) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + [CH2]C=CCC(83) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + CC=[C]CC(184) <=> CC=CCC(16)` origin: R_Recombination rxn: `[H](8) + C[C]=CCC(185) <=> CC=CCC(16)` origin: R_Recombination rxn: `CC[C]CC(186) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `C[C]CCC(87) <=> CC=CCC(16)` origin: Singlet_Carbene_Intra_Disproportionation rxn: `[CH]C(187) + CCC=O(127) <=> CCC1OC1C(160)` origin: 1+2_Cycloaddition rxn: `O-2(188) + CC=CCC(16) <=> CCC1OC1C(160)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(189) <=> CCC1OC1C(160)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(190) <=> CCC1OC1C(160)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(190) <=> CCC1OC1C(160)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(191) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(192) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(193) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(194) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(195) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(196) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(197) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(198) <=> CCC1OC1C(160)` origin: R_Recombination rxn: `[O]O(13) + C[CH]C=CC(181) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC=CC(182) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C=CCC(83) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC=[C]CC(184) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + C[C]=CCC(185) <=> oxygen(1) + CC=CCC(16)` origin: H_Abstraction rxn: `[O]O(13) + CC[C]1OC1C(192) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(194) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(196) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(197) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(198) <=> oxygen(1) + CCC1OC1C(160)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139)` origin: Disproportionation rxn: `[O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140)` origin: Disproportionation rxn: `OO(20) + C[CH]C=CC(181) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC=CC(182) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + [CH2]C=CCC(83) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + CC=[C]CC(184) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `OO(20) + C[C]=CCC(185) <=> [O]O(13) + CC=CCC(16)` origin: H_Abstraction rxn: `C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(160)` origin: Cyclic_Ether_Formation rxn: `OO(20) + CC[C]1OC1C(192) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(194) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(196) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(197) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(198) <=> [O]O(13) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(181) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(184) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[C]=CCC(185) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]CCC(11) <=> CC[C]1OC1C(192) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]CCC(11) <=> CCC1O[C]1C(194) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(181) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(184) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `C[C]=CCC(185) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CC[CH]CC(7) <=> CC[C]1OC1C(192) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CC[CH]CC(7) <=> CCC1O[C]1C(194) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(181) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC=[C]CC(184) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CC[C]1OC1C(192) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CCC1O[C]1C(194) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(181)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC=CC(182) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `CCC(37) + CC=[C]CC(184) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `CCC(37) + C[C]=CCC(185) <=> [CH2]CC(5) + CC=CCC(16)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(160) <=> CCC(37) + CC[C]1OC1C(192)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(160) <=> CCC(37) + CCC1O[C]1C(194)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(160) <=> CCC(37) + C[CH]C1OC1C(196)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C1OC1CC(197) <=> [CH2]CC(5) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC1OC1C(198) <=> [CH2]CC(5) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(181) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC=[C]CC(184) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CC[C]1OC1C(192) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCCO[O](35) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(181)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC=CC(182) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C=CCC(83) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC=[C]CC(184) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + C[C]=CCC(185) <=> CCCO[O](35) + CC=CCC(16)` origin: H_Abstraction rxn: `CCCOO(59) + CC[C]1OC1C(192) <=> CCCO[O](35) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCCOO(59) + CCC1O[C]1C(194) <=> CCCO[O](35) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C1OC1C(196) <=> CCCO[O](35) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C1OC1CC(197) <=> CCCO[O](35) + CCC1OC1C(160)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC1OC1C(198) <=> CCCO[O](35) + CCC1OC1C(160)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(181) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(83) + pentane(2)` origin: H_Abstraction rxn: `CC=[C]CC(184) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `C[C]=CCC(185) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CCC1OC1C(160) + [CH2]CCCC(12) <=> CC[C]1OC1C(192) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(160) + [CH2]CCCC(12) <=> CCC1O[C]1C(194) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(160) + [CH2]CCCC(12) <=> C[CH]C1OC1C(196) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(181) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC=[C]CC(184) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CC[C]1OC1C(192) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `CCC1O[C]1C(194) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(181)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(182)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(83)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(184)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(185)` origin: H_Abstraction rxn: `[OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202)` origin: R_Addition_MultipleBond rxn: `[OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(102)` origin: R_Addition_MultipleBond rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + CC[C]1OC1C(192)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + CCC1O[C]1C(194)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + C[CH]C1OC1C(196)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]C1OC1CC(197)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]CC1OC1C(198)` origin: H_Abstraction rxn: `C=CC[CH]C(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=CC[CH]C(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCC=C(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C=[C]CCC(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH]=CCCC(86) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(181) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(182) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(185) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(192) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `CCC1O[C]1C(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]C1OC1C(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]C1OC1CC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]CC1OC1C(198) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[C]1OC1C(192) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `CCC1O[C]1C(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]C1OC1C(196) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]C1OC1CC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]CC1OC1C(198) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC[CH]OO(94) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC[CH]OO(94) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]COO(54) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]COO(54) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(51) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]OO(51) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(55) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CCOO(55) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](97)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]OO(65) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]COO(62) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16)` origin: Disproportionation rxn: `O(40) + CC=CCC(16) <=> CCCC(C)O(107)` origin: 1,3_Insertion_ROR rxn: `O(40) + CC=CCC(16) <=> CCC(O)CC(42)` origin: 1,3_Insertion_ROR rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> C[CH]C=CC(181) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]CC=CC(182) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]C=CCC(83) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CC=[C]CC(184) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> CC[C]1OC1C(192) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> CCC1O[C]1C(194) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> C[CH]C1OC1C(196) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> [CH2]C1OC1CC(197) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CCCC(C)[O](64) <=> [CH2]CC1OC1C(198) + CCCC(C)O(107)` origin: H_Abstraction rxn: `C=C[O](120) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C=C[O](120) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=O(121) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C=CC(181) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC=CC(182) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C=CCC(83) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC=[C]CC(184) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + C[C]=CCC(185) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C=CC(181) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC=CC(182) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C=CCC(83) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + CC=[C]CC(184) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `CC[O](97) + C[C]=CCC(185) <=> CC=O(61) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]O(122) + CC[C]1OC1C(192) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]O(122) + CCC1O[C]1C(194) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C1OC1C(196) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C1OC1CC(197) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC1OC1C(198) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](97) + CC[C]1OC1C(192) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](97) + CCC1O[C]1C(194) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](97) + C[CH]C1OC1C(196) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](97) + [CH2]C1OC1CC(197) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[O](97) + [CH2]CC1OC1C(198) <=> CC=O(61) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(181) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(83) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=[C]CC(184) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(192) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(194) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48)` origin: H_Abstraction rxn: `C[CH]C(32) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C(32) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(181) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C=CCC(83) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC=[C]CC(184) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC[C]1OC1C(192) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(155) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(156) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(181) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=[C]CC(184) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(192) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCC1OC1C(160) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(194) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(155) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(156) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(29) <=> C[CH]C=CC(181) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(83) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=[C]CC(184) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[C]=CCC(185) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]C(CC)OO(29) <=> CC[C]1OC1C(192) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC1OC1C(160) + C[CH]C(CC)OO(29) <=> CCC1O[C]1C(194) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C1OC1C(196) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(197) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(198) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]C=CC(181) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]C=CC(181) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(182) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC=CC(182) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]C=CCC(83) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC=[C]CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(185) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `C[C]=CCC(185) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16)` origin: Disproportionation rxn: `CC[C]1OC1C(192) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `CCC1O[C]1C(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]C1OC1C(196) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]C1OC1CC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]CC1OC1C(198) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `CC[C]1OC1C(192) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `CCC1O[C]1C(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `C[CH]C1OC1C(196) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]C1OC1CC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[CH2]CC1OC1C(198) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160)` origin: Disproportionation rxn: `[O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71)` origin: Peroxyl_Disproportionation rxn: `OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 1042 reactions that the original model does not have. ❌ rxn: `[CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(19) + pentane(2)` origin: Disproportionation rxn: `[OH](25) + [CH2]CC(5) <=> O(42) + C=CC(19)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(19) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(19) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CCC(C)O(110) <=> [O]O(13) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + [CH2]CCC(C)O(110) <=> OO(23) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCCC(C)O[O](22) <=> C=CCC(C)O(147) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCC(CC)O[O](20) <=> C=CCC(C)O(147) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(147) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)O(110) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `[CH2]CC(5) + [CH2]CCC(C)O(110) <=> CCC(156) + C=CCC(C)O(147)` origin: Disproportionation rxn: `CCCO[O](155) + [CH2]CCC(C)O(110) <=> CCCOO(160) + C=CCC(C)O(147)` origin: Disproportionation rxn: `C=CCC(C)O(147) <=> CC=O(104) + C=CC(19)` origin: Retroene rxn: `[OH](25) + [CH2]CCC(C)O(110) <=> O(42) + C=CCC(C)O(147)` origin: Disproportionation rxn: `oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `[O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + CCCC(C)O[O](22) <=> CCC=O(179) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCC[O](178) + CCC(CC)O[O](20) <=> CCC=O(179) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98)` origin: Disproportionation rxn: `C=O(192) + C[CH2](6) <=> CCC[O](178)` origin: R_Addition_MultipleBond rxn: `CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2)` origin: Disproportionation rxn: `CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[OH](25) + CCC[O](178) <=> O(42) + CCC=O(179)` origin: Disproportionation rxn: `[CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156)` origin: Disproportionation rxn: `CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(160)` origin: Disproportionation rxn: `[C-]#[O+](114) + CCC(C)OO(50) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_CO rxn: `[CH2](3) + CC(=O)CCOO(115) <=> CC(=O)CC(C)OO(95)` origin: 1,2_Insertion_carbene rxn: `C=C(C)OC(C)OO(116) <=> CC(=O)CC(C)OO(95)` origin: 1,3_sigmatropic_rearrangement rxn: `CC(O)=CC(C)OO(117) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `C=C(O)CC(C)OO(118) <=> CC(=O)CC(C)OO(95)` origin: Ketoenol rxn: `CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(119)` origin: Korcek_step1 rxn: `[OH](25) + CC(=O)CC(C)[O](120) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[O]O(13) + C[CH]CC(C)=O(121) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC(=O)CC(C)O[O](122) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[CH]OO(55) + C=C(C)[O](123) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(=O)C[CH]OO(124) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)=O)OO(125) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `C[C]=O(126) + [CH2]C(C)OO(58) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + CC([O])=CC(C)OO(127) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)=O)OO(128) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[CH3](10) + CC(C[C]=O)OO(129) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `[H](8) + C=C([O])CC(C)OO(130) <=> CC(=O)CC(C)OO(95)` origin: R_Recombination rxn: `CC(=O)CC(C)OO(95) <=> C=COO(132) + C=C(C)O(131)` origin: Retroene rxn: `[O]O(13) + CC(=O)CC(C)O[O](122) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)=O)OO(125) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC([O])=CC(C)OO(127) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)=O)OO(128) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + C=C([O])CC(C)OO(130) <=> oxygen(1) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `OO(23) + CC(=O)CC(C)O[O](122) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + C[C](CC(C)=O)OO(125) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + CC([O])=CC(C)OO(127) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `OO(23) + [CH2]C(CC(C)=O)OO(128) <=> [O]O(13) + CC(=O)CC(C)OO(95)` origin: H_Abstraction rxn: `[O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(130)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](122) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](22)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCC(C)O[O](22) <=> CC([O])=CC(C)OO(127) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](22)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](22)` origin: H_Abstraction rxn: `CC(=O)CC(C)O[O](122) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)O[O](20) <=> CC([O])=CC(C)OO(127) + CCC(CC)OO(24)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCC(CC)OO(24) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](20)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(24) <=> O(42) + CC(=O)CC(C)[O](120) + CCC(CC)O[O](20)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCC(CC)OO(24) <=> O(42) + CC(=O)CC(C)O[O](122) + CCC([O])CC(44)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CCC(CC)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC[C](CC)OO(52) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC[C](CC)OO(52) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `[CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(24)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(27) <=> O(42) + CC(=O)CC(C)[O](120) + CCCC(C)O[O](22)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCC(C)OO(27) <=> O(42) + CC(=O)CC(C)O[O](122) + CCCC(C)[O](41)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCC(C)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCCC(C)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCC[C](C)OO(57) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCC[C](C)OO(57) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `[CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](122) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(125) + pentane(2)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(127) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(130) + pentane(2)` origin: H_Abstraction rxn: `C=CC[CH]C(64) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=CC[CH]C(64) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C=CCC(66) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]CCC=C(67) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=[C]CCC(68) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH]=CCCC(69) + CC([O])CC(C)OO(99) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + [CH2]CCCC(12) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C[C](CC(C)=O)OO(125) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC([O])=CC(C)OO(127) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `[CH2]C(CC(C)=O)OO(128) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `C=C([O])CC(C)OO(130) + C[CH]CCC(11) <=> C=CCCC(18) + CC(=O)CC(C)OO(95)` origin: Disproportionation rxn: `CC(=O)CC(C)O[O](122) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C[C](CC(C)=O)OO(125) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(127) + CCCCCOO(78)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `C=C([O])CC(C)OO(130) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](122)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(125)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(127)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(128)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(130)` origin: H_Abstraction rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(113)` origin: R_Addition_MultipleBond rxn: `[OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137)` origin: R_Addition_MultipleBond rxn: `CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(27)` origin: Disproportionation rxn: `CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(82) + CCCC(C)O(46)` origin: Disproportionation rxn: `CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(83) + CCCC(C)O(46)` origin: Disproportionation rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](122) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(125) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(127) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `[CH2]C(CC(C)=O)OO(128) + CCCC(C)OO(27) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C=C([O])CC(C)OO(130) + CCCC(C)OO(27)` origin: H_Abstraction rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](120) + CCCCCO[O](61)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](122) + CCCCC[O](85)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CC[CH]CCOO(74) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `CCC[CH]COO(73) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78)` origin: Disproportionation rxn: `C[CH]CCCOO(75) + CC(Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(29) spc: CCO[O](36) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(160) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(19) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(110) spc: C=CCC(C)O(147) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(192) The original model has 89 reactions that the tested model does not have. ❌ rxn: `CCO[O](36) <=> oxygen(1) + C[CH2](6)` origin: R_Recombination rxn: `CCOO(72) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2)` origin: H_Abstraction rxn: `CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[O]O(13) + C[CH2](6) <=> CCOO(72)` origin: R_Recombination rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(72)` origin: H_Abstraction rxn: `CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](36) + CCCC(C)[O](64)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCO[O](36) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25)` origin: Disproportionation rxn: `CCO[O](36) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `[O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(61)` origin: Peroxyl_Termination rxn: `CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(128)` origin: R_Addition_MultipleBond rxn: `CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33)` origin: intra_H_migration rxn: `[O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCC(C)OO(58) <=> CCC(37) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCCOO(59) + CC[CH]C(C)OO(46) <=> CCCO[O](35) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `[OH](21) + CCCC(C)OO(58) <=> O(40) + CC[CH]C(C)OO(46)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48)` origin: intra_H_migration rxn: `CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) <=> CCC(CC)O[O](19)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]C(CC)OO(29) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + C[CH]C(CC)OO(29) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C(CC)OO(29) <=> CCCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(29)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58)` origin: H_Abstraction rxn: `oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16)` origin: Disproportionation rxn: `CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16)` origin: HO2_Elimination_from_PeroxyRadical rxn: `[O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90)` origin: Disproportionation rxn: `[CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `[CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16)` origin: Disproportionation rxn: `CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `[O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46)` origin: R_Addition_MultipleBond rxn: `[O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29)` origin: R_Addition_MultipleBond rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison The following observables did not match: ❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1. ⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1} RMS_CSTR_liquid_oxidation Failed Observable Testing ❌
### Regression test fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:00:41 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 2684.85 MB Current: Memory used: 2687.16 MB
fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
fragment Passed Edge Comparison ✅ Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅
Observables Test Case: fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! fragment Passed Observable Testing ✅
### Regression test RMS_constantVIdealGasReactor_fragment: Reference: Execution time (DD:HH:MM:SS): 00:00:03:06 Current: Execution time (DD:HH:MM:SS): 00:00:03:01 Reference: Memory used: 3633.08 MB Current: Memory used: 3637.76 MB
RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅ Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅
RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅ Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅
Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison ✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
### Regression test minimal_surface: Reference: Execution time (DD:HH:MM:SS): 00:00:00:43 Current: Execution time (DD:HH:MM:SS): 00:00:00:43 Reference: Memory used: 2928.63 MB Current: Memory used: 2870.23 MB
minimal_surface Failed Core Comparison ❌ Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
minimal_surface Failed Edge Comparison ❌ Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `OX(6) + OX(6) <=> X(3) + X(3) + O2(2)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted tested: rxn: `X(3) + X(3) + O2(2) <=> OX(6) + OX(6)` origin: Surface/CPOX_Pt/Deutschmann2006_adjusted |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | -30.96| -18.83| -11.55| -6.69| -0.63| 3.01| 7.86| 10.29| |k(T): | 12.04| 11.98| 11.93| 11.89| 11.82| 11.78| 11.69| 11.63| kinetics: `SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(66.611,'kcal/mol'), T0=(1,'K'))` kinetics: `SurfaceArrhenius(A=(1.89e+21,'cm^4/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))` Identical kinetics comments: kinetics:
Observables Test Case: minimal_surface Comparison ✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! minimal_surface Passed Observable Testing ✅

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