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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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fix typos #2670

Closed KnathanM closed 1 month ago

KnathanM commented 3 months ago

I'm reading through the documentation and noticed some typos in one line. Feel free to merge now if you'd like, or if I see other typos, I'll continue to add them here as a I read.

JacksonBurns commented 3 months ago

I've approved the workflows to run - feel free to leave open and work or merge after addressing review comments!

KnathanM commented 3 months ago

I think best to leave this open until I have worked through the RMG user guide some more in case I see more typos. I was able to install RMG today. I'm also okay to merge this PR whenever though to get it off the list of open PRs.

JacksonBurns commented 3 months ago

I think best to leave this open until I have worked through the RMG user guide some more in case I see more typos.

Sounds good to me!

I was able to install RMG today.

Glad to hear it!

I'm also okay to merge this PR whenever though to get it off the list of open PRs.

We have a bot that will mark this as 'stale' if it isn't touched for 90 consecutive days - if that comes to pass, we just merge it then. Otherwise fine to leave it open - we usually have pretty long-term PRs around here.

jonwzheng commented 1 month ago

I propose we merge this in and move any further doc updates into #2704 since we are actively combing through the docs in that PR

KnathanM commented 1 month ago

sounds good to me

github-actions[bot] commented 1 month ago

Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing. 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): 00:00:01:06 Current: Execution time (DD:HH:MM:SS): 00:00:01:09 Reference: Memory used: 2770.46 MB Current: Memory used: 2775.17 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): 00:00:02:13 Current: Execution time (DD:HH:MM:SS): 00:00:02:13 Reference: Memory used: 2921.55 MB Current: Memory used: 2913.34 MB
liquid_oxidation Passed Core Comparison ✅ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 215 reactions. ✅
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 202 species. ✅ Original model has 1618 reactions. Test model has 1618 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.52| 4.27| 4.71| 5.01| 5.39| 5.61| 5.91| 6.06| |k(T): | 7.79| 7.46| 7.21| 7.00| 6.67| 6.41| 5.94| 5.60| kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")` kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""")` kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.
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): 00:00:01:29 Current: Execution time (DD:HH:MM:SS): 00:00:01:27 Reference: Memory used: 2903.86 MB Current: Memory used: 2912.92 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: `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): 00:00:02:32 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 2771.14 MB Current: Memory used: 2771.35 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 Passed Edge Comparison ✅ Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅
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): 00:00:00:56 Reference: Memory used: 2875.79 MB Current: Memory used: 2877.76 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): 00:00:00:41 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2967.34 MB Current: Memory used: 2991.64 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: 3430.71 MB Current: Memory used: 3448.60 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): 00:00:05:47 Reference: Memory used: 3385.09 MB Current: Memory used: 3378.19 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 254 reactions. ❌ The original model has 2 species that the tested model does not have. ❌ spc: CCC1OC1C(153) spc: CC(CC(C)OO)OO(171) The tested model has 2 species that the original model does not have. ❌ spc: [CH2]CC(CC)OO(32) spc: C[CH]CCCOO(88) The original model has 23 reactions that the tested model does not have. ❌ rxn: `C[CH]C(CC)OO(31) <=> [OH](21) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]C(C)OO(52) <=> [OH](21) + CCC1OC1C(153)` origin: Cyclic_Ether_Formation rxn: `CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2)` origin: H_Abstraction rxn: `[O]O(13) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CC(CC(C)OO)OO(171)` origin: H_Abstraction 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(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23)` 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(23)` origin: H_Abstraction rxn: `CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` 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]CC(C)OO(54) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CC(C)OO)O[O](148) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CCCCCO[O](70) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCCCOO(89)` origin: H_Abstraction rxn: `CCCO[O](35) + CC(CC(C)OO)OO(171) <=> CCCOO(58) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `OO(20) + CC(CC(C)OO)O[O](148) <=> [O]O(13) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(54) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `CCCC(C)OO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](61) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CC(CC(C)OO)OO(171) <=> [OH](21) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition The tested model has 45 reactions that the original model does not have. ❌ rxn: `CCO[O](34) <=> [OH](22) + CC=O(62)` origin: intra_H_migration rxn: `CCCCCO[O](72) <=> C[CH]CCCOO(88)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(88) <=> oxygen(1) + CCCCCOO(91)` origin: H_Abstraction rxn: `OO(20) + C[CH]CCCOO(88) <=> [O]O(13) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CCCOO(88) <=> C=CCCC(25) + CCCCCOO(91)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(88) <=> C=CCCC(25) + CCCCCOO(91)` origin: Disproportionation rxn: `CC[CH]CC(7) + CCCCCOO(91) <=> C[CH]CCCOO(88) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(88) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(91)` origin: H_Abstraction rxn: `C[CH]CCCOO(88) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCCCCOO(91)` origin: H_Abstraction rxn: `C[CH]CCCOO(88) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(91) <=> C[CH]CCCOO(88) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(88) + CCCCCOO(91) <=> CCCCCO[O](72) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(91) <=> CCC(38) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]CCCOO(88) <=> CCCO[O](35) + CCCCCOO(91)` origin: H_Abstraction rxn: `[OH](22) + CCCCCOO(91) <=> O(40) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `C[CH]CCCOO(88) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(51) + CCCCCOO(91)` origin: H_Abstraction rxn: `CCC(CC)O[O](18) <=> [CH2]CC(CC)OO(32)` origin: intra_H_migration rxn: `[O]O(13) + [CH2]CC(CC)OO(32) <=> oxygen(1) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC(CC)OO(32) <=> [O]O(13) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC(CC)OO(32) <=> CCCO[O](35) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + 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: `[CH2]CC(CC)OO(32) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(21)` origin: Disproportionation rxn: `[OH](22) + CCC(CC)OO(21) <=> O(40) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(91) <=> CCCCCO[O](72) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC(CC)OO(32) <=> [CH2]CC(5) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(51) + CCC(CC)OO(21)` origin: H_Abstraction 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: `[CH2]CC(CC)OO(32) <=> C[CH]C(CC)OO(31)` origin: intra_H_migration rxn: `C[CH]C(CC)OO(31) <=> [CH2]CC(CC)OO(32)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(49) + CCC(CC)OO(21)` origin: H_Abstraction 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: `C[CH]C(CC)OO(31) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(49) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCC(C)OO(60)` origin: H_Abstraction 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
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 199 species. ❌ Original model has 1508 reactions. Test model has 1372 reactions. ❌ The original model has 17 species that the tested model does not have. ❌ 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: CC(CCOO)OO(196) spc: CC(C[CH]OO)OO(197) spc: C[C](CC(C)OO)OO(198) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) The tested model has 10 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(179) spc: CC1CCCO1(180) spc: CC=CCCOO(181) spc: C=CCCCOO(182) spc: CC(O)CCC[O](183) spc: CCC1CCO1(184) spc: CCC([O])CCO(185) spc: CC(CCCOO)O[O](188) spc: CCC(CCO[O])OO(189) spc: CCC(OO)C(C)OO(192) The original model has 223 reactions that the tested model does not have. ❌ rxn: `CCCC(C)OO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](61) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CC(CC(C)OO)OO(171) <=> [OH](21) + O(40) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCO[O](35) <=> CC[CH]OO(45)` origin: intra_H_migration rxn: `CCO[O](34) <=> C[CH]OO(62)` origin: intra_H_migration 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]CC(C)OO(54) + CC(CC(C)OO)O[O](148) <=> CC=CC(C)OO(145) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CC(C)OO(54) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(146) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CCCC(C)OO[O](106) + CCCCCOO[O](112) <=> oxygen(1) + CCCC(C)O[O](33) + CCCCCO[O](70)` origin: Peroxyl_Disproportionation rxn: `[CH]C(184) + CCC=O(128) <=> CCC1OC1C(153)` origin: 1+2_Cycloaddition rxn: `O-2(185) + CC=CCC(16) <=> CCC1OC1C(153)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(186) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(187) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(187) <=> CCC1OC1C(153)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(188) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(189) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(190) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(191) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(192) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(193) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(194) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(195) <=> CCC1OC1C(153)` origin: R_Recombination rxn: `[CH2](3) + CC(CCOO)OO(196) <=> CC(CC(C)OO)OO(171)` origin: 1,2_Insertion_carbene rxn: `[OH](21) + CC([O])CC(C)OO(172) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[H](8) + CC(CC(C)OO)O[O](148) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `C[CH]OO(62) + [CH2]C(C)OO(65) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[CH3](10) + CC(C[CH]OO)OO(197) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[H](8) + C[C](CC(C)OO)OO(198) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[H](8) + CC([CH]C(C)OO)OO(162) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)OO)OO(163) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[O]O(13) + CC[C]1OC1C(189) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(191) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(193) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(194) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(195) <=> oxygen(1) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[O]O(13) + C[C](CC(C)OO)OO(198) <=> oxygen(1) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[O]O(13) + CC([CH]C(C)OO)OO(162) <=> oxygen(1) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)OO)OO(163) <=> oxygen(1) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC(5) <=> OO(20) + C=CC(26)` 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(189) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(191) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(193) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(194) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(195) <=> [O]O(13) + CCC1OC1C(153)` origin: H_Abstraction rxn: `OO(20) + C[C](CC(C)OO)OO(198) <=> [O]O(13) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `OO(20) + CC([CH]C(C)OO)OO(162) <=> [O]O(13) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `OO(20) + [CH2]C(CC(C)OO)OO(163) <=> [O]O(13) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]CC(7) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]CC(7) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(153) + CC[CH]CC(7)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CCC(11) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CCC(11) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(153) + C[CH]CCC(11)` origin: H_Abstraction rxn: `C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + CC[C]1OC1C(189)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + CCC1O[C]1C(191)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(153) <=> CCC(38) + C[CH]C1OC1C(193)` origin: H_Abstraction rxn: `CCC(38) + [CH2]C1OC1CC(194) <=> [CH2]CC(5) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC1OC1C(195) <=> [CH2]CC(5) + CCC1OC1C(153)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + C[C](CC(C)OO)OO(198)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC([CH]C(C)OO)OO(162)` origin: H_Abstraction rxn: `CCC(38) + [CH2]C(CC(C)OO)OO(163) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CCC(CC)OO(23) <=> CCC1OC1C(153) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCC(CC)OO(23) <=> CCC1OC1C(153) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(153) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(153) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(153) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[C](CC(C)OO)OO(198) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC(CC)OO(23) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](19) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC(CC)OO(23) + CC(CC(C)OO)OO(171) <=> O(40) + CCC([O])CC(39) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(58) + CC[C]1OC1C(189) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + CCC1O[C]1C(191) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]C1OC1C(193) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C1OC1CC(194) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC1OC1C(195) <=> CCCO[O](35) + CCC1OC1C(153)` origin: H_Abstraction rxn: `CCCOO(58) + C[C](CC(C)OO)OO(198) <=> CCCO[O](35) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCOO(58) + CC([CH]C(C)OO)OO(162) <=> CCCO[O](35) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]C(CC(C)OO)OO(163) <=> CCCO[O](35) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C](CC(C)OO)OO(198) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCC(C)OO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)O[O](33) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(153) + [CH2]CCCC(12) <=> C[CH]C1OC1C(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(153) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(153) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(162) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(153) <=> O(40) + CC[C]1OC1C(189)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(153) <=> O(40) + CCC1O[C]1C(191)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(153) <=> O(40) + C[CH]C1OC1C(193)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(153) <=> O(40) + [CH2]C1OC1CC(194)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(153) <=> O(40) + [CH2]CC1OC1C(195)` origin: H_Abstraction rxn: `[OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(198)` origin: H_Abstraction rxn: `[OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(162)` origin: H_Abstraction rxn: `[OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(163)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[C](CC(C)OO)OO(198) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `[CH2]CCCC(12) + CC([CH]C(C)OO)OO(162) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(163) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + CC([CH]C(C)OO)OO(162) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(163) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCCCOO(89) <=> CCC1OC1C(153) + CCCCCO[O](70)` origin: H_Abstraction rxn: `C[C](CC(C)OO)OO(198) + CCCCCOO(89) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCCCCOO(89) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCCCCOO(89) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](70) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCC[O](90) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](35) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](94) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `OO(20) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> CC[C]1OC1C(189) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> CCC1O[C]1C(191) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> C[CH]C1OC1C(193) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(194) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(195) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(162) + CCCC(C)O(107)` origin: H_Abstraction rxn: `CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(163) + CCCC(C)O(107)` origin: H_Abstraction rxn: `C[CH]O(122) + CC[C]1OC1C(189) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + CCC1O[C]1C(191) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + C[CH]C1OC1C(193) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C1OC1CC(194) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]CC1OC1C(195) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + CC[C]1OC1C(189) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + CCC1O[C]1C(191) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + C[CH]C1OC1C(193) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + [CH2]C1OC1CC(194) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[O](96) + [CH2]CC1OC1C(195) <=> CC=O(99) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]O(122) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(122) + C[C](CC(C)OO)OO(198) <=> CC=O(99) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(122) + CC([CH]C(C)OO)OO(162) <=> CC=O(99) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(122) + [CH2]C(CC(C)OO)OO(163) <=> CC=O(99) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](96) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](96) + C[C](CC(C)OO)OO(198) <=> CC=O(99) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](96) + CC([CH]C(C)OO)OO(162) <=> CC=O(99) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](96) + [CH2]C(CC(C)OO)OO(163) <=> CC=O(99) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CCC1OC1C(153) + C[CH]CC(C)OO(54) <=> CC[C]1OC1C(189) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]CC(C)OO(54) <=> CCC1O[C]1C(191) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(59) <=> CCC1OC1C(153) + C[CH]CC(C)OO(54)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(54) + 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(162) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(189) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC1OC1C(153) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(191) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(153) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> 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(198) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CCC(CC)OO(23) <=> 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(23) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(153) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[C](CC(C)OO)OO(198) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(162) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(163) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]C(C)OO(52) <=> CC[C]1OC1C(189) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `CCC1OC1C(153) + CC[CH]C(C)OO(52) <=> CCC1O[C]1C(191) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(59) <=> CCC1OC1C(153) + CC[CH]C(C)OO(52)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(59) <=> CCC1OC1C(153) + 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(198) + 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: `CC[C]1OC1C(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(153)` 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(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) + 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(162) <=> 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(CC(C)OO)OO(171) + CC(CC(C)OO)OO(171) <=> O(40) + CC([O])CC(C)OO(172) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition 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 The tested model has 87 reactions that the original model does not have. ❌ rxn: `CCO[O](34) <=> [OH](22) + CC=O(62)` 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) <=> [CH2]CC(CC)OO(32)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCO[O](35) <=> [OH](22) + CCC=O(44)` origin: intra_H_migration rxn: `[CH2]C(C)CCOO(179) <=> C[CH]CCCOO(88)` origin: 1,2_shiftC rxn: `C[CH]CCCOO(88) <=> [OH](22) + CC1CCCO1(180)` origin: Cyclic_Ether_Formation rxn: `[H](8) + CC=CCCOO(181) <=> C[CH]CCCOO(88)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCOO(182) <=> C[CH]CCCOO(88)` origin: R_Addition_MultipleBond rxn: `[CH2]COO(63) + C=CC(26) <=> C[CH]CCCOO(88)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCOO(87) <=> C[CH]CCCOO(88)` origin: intra_H_migration rxn: `[CH2]CCCCOO(89) <=> C[CH]CCCOO(88)` origin: intra_H_migration rxn: `CCC[CH]COO(86) <=> C[CH]CCCOO(88)` origin: intra_H_migration rxn: `CCCC[CH]OO(98) <=> C[CH]CCCOO(88)` origin: intra_H_migration rxn: `C[CH]CCCOO(88) <=> CC(O)CCC[O](183)` origin: intra_OH_migration rxn: `[CH2](3) + [CH2]CC(C)OO(70) <=> [CH2]CC(CC)OO(32)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + [CH2]CC(C)OO(70) <=> [CH2]CC(CC)OO(32)` origin: 1,2_Insertion_carbene rxn: `[CH2]CC(CC)OO(32) <=> [OH](22) + CCC1CCO1(184)` origin: Cyclic_Ether_Formation rxn: `[H](8) + C=CC(CC)OO(155) <=> [CH2]CC(CC)OO(32)` origin: R_Addition_MultipleBond rxn: `C=C(27) + CC[CH]OO(54) <=> [CH2]CC(CC)OO(32)` origin: R_Addition_MultipleBond rxn: `[CH2]CC(CC)OO(32) <=> CC[C](CC)OO(55)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> CCC([O])CCO(185)` origin: intra_OH_migration rxn: `oxygen(1) + C[CH]CCCOO(88) <=> [O]O(13) + CC=CCCOO(181)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCOO(88) <=> [O]O(13) + C=CCCCOO(182)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCOO(88) <=> CC(CCCOO)O[O](188)` origin: R_Recombination rxn: `oxygen(1) + [CH2]CC(CC)OO(32) <=> [O]O(13) + C=CC(CC)OO(155)` origin: Disproportionation rxn: `oxygen(1) + [CH2]CC(CC)OO(32) <=> CCC(CCO[O])OO(189)` origin: R_Recombination rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> OO(20) + CC=C(CC)OO(154)` origin: Disproportionation rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> OO(20) + C=CC(CC)OO(155)` origin: Disproportionation rxn: `[O]O(13) + C[CH]C(CC)OO(31) <=> CCC(OO)C(C)OO(192)` origin: R_Recombination rxn: `[O]O(13) + CC[CH]C(C)OO(49) <=> OO(20) + CCC=C(C)OO(165)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]C(C)OO(49) <=> OO(20) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]C(C)OO(49) <=> CCC(OO)C(C)OO(192)` origin: R_Recombination rxn: `CCC(CC)O[O](18) + C[CH]CCCOO(88) <=> CC=CCCOO(181) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + C[CH]CCCOO(88) <=> C=CCCCOO(182) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCC(CC)O[O](18) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCC(CC)OO(21)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]CCCOO(88) <=> CC=CCCOO(181) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]CCCOO(88) <=> C=CCCCOO(182) + CCCC(C)OO(60)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCCC(C)OO(60)` origin: Disproportionation rxn: `C[CH]CCCOO(88) + CCC(CC)OO(21) <=> CC[C](CC)OO(55) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(21) <=> CC[C](CC)OO(55) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]CCCOO(88) + CCCC(C)OO(60) <=> CCC[C](C)OO(68) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(50) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(52) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(60) <=> CCC[C](C)OO(68) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(50) + CCC(CC)OO(21) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(52) + CCC(CC)OO(21) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C=CC[CH]C(77) + CCCCCOO(91) <=> C=CCCC(25) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]CCCOO(88) <=> [CH2]C=CCC(79) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CCC=C(80) + CCCCCOO(91) <=> C=CCCC(25) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `C=[C]CCC(81) + CCCCCOO(91) <=> C=CCCC(25) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `[CH]=CCCC(82) + CCCCCOO(91) <=> C=CCCC(25) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `C=CCCC(25) + [CH2]CC(CC)OO(32) <=> C=CC[CH]C(77) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C=CCCC(25) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(79) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCC=C(80) + CCC(CC)OO(21) <=> C=CCCC(25) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `C=[C]CCC(81) + CCC(CC)OO(21) <=> C=CCCC(25) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `[CH]=CCCC(82) + CCC(CC)OO(21) <=> C=CCCC(25) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `C[CH]COO(45) + CCCCCOO(91) <=> CCCOO(59) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `CC[CH]OO(54) + CCCCCOO(91) <=> CCCOO(59) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `[CH2]CCOO(46) + CCCCCOO(91) <=> CCCOO(59) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC(CC)OO(32) <=> C[CH]COO(45) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC(CC)OO(32) <=> CC[CH]OO(54) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCOO(46) + CCC(CC)OO(21) <=> CCCOO(59) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `CC[CH]CCOO(87) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCCCOO(91)` origin: H_Abstraction rxn: `CCC[CH]COO(86) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCCCOO(91)` origin: H_Abstraction rxn: `CCCC[CH]OO(98) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CCCCOO(89) + CCCCCOO(91) <=> C[CH]CCCOO(88) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(91) <=> CC[CH]CCOO(87) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(91) <=> CCC[CH]COO(86) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(91) <=> CCCC[CH]OO(98) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CCCCOO(89) + CCC(CC)OO(21) <=> [CH2]CC(CC)OO(32) + CCCCCOO(91)` origin: H_Abstraction rxn: `CC=O(62) + C[CH]CCCOO(88) <=> C=C[O](121) + CCCCCOO(91)` origin: H_Abstraction rxn: `CC=O(62) + C[CH]CCCOO(88) <=> C[C]=O(122) + CCCCCOO(91)` origin: H_Abstraction rxn: `CC=O(62) + [CH2]CC(CC)OO(32) <=> C=C[O](121) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=O(62) + [CH2]CC(CC)OO(32) <=> C[C]=O(122) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `C[CH]C(28) + CCCCCOO(91) <=> CCC(38) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC(CC)OO(32) <=> C[CH]C(28) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCOO(88) <=> C[CH]C=CC(173) + CCCCCOO(91)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + CCCCCOO(91) <=> CC=CCC(16) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCOO(88) <=> [CH2]C=CCC(79) + CCCCCOO(91)` origin: H_Abstraction rxn: `CC=[C]CC(176) + CCCCCOO(91) <=> CC=CCC(16) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `C[C]=CCC(177) + CCCCCOO(91) <=> CC=CCC(16) + C[CH]CCCOO(88)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CC(CC)OO(32) <=> C[CH]C=CC(173) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `[CH2]CC=CC(174) + CCC(CC)OO(21) <=> CC=CCC(16) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(79) + CCC(CC)OO(21)` origin: H_Abstraction rxn: `CC=[C]CC(176) + CCC(CC)OO(21) <=> CC=CCC(16) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `C[C]=CCC(177) + CCC(CC)OO(21) <=> CC=CCC(16) + [CH2]CC(CC)OO(32)` 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): 00:00:00:44 Current: Execution time (DD:HH:MM:SS): 00:00:00:42 Reference: Memory used: 2707.01 MB Current: Memory used: 2699.85 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): 00:00:03:12 Current: Execution time (DD:HH:MM:SS): 00:00:03:02 Reference: Memory used: 3585.36 MB Current: Memory used: 3623.34 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 ✅

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