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ReactionMechanismGenerator / RMG-database

The database of chemical parameters used with Reaction Mechanism Generator
http://rmg.mit.edu/database/
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Update list of default surface reaction families and restrict Abstraction_Single_vdW #628

Closed ChrisBNEU closed 6 months ago

ChrisBNEU commented 1 year ago

After discussions at the RMG-Cat hackathon, we decided to turn off the reaction families for which we currently only have made up rules or a single training reactions in the recommended.py file by default. The reactions include Surface_EleyRideal_Addition_Multiple_Bond, Surface_Migration, Surface_DoubleBond_to_Bidentate, and Surface_Addition_Single_vdW. We anticipate that the elementary steps discovered by these families will cause problems in the microkinetic models due to the unreasonable rate estimates.

Additionally, we restricted the Surface_Abstraction_Single_vdW to not abstract other atoms with an adsorbed H and removed physisorbed H2 from the tree (see discussion #2494)

An example of the reactions that we now prevent is shown here: image In this case, XH abstracts an OH group from physisorbed CH3OH, which is unreasonable.

We updated the top level BEP rule of Surface_Abstraction_Single_vdW with the BEP from Surface_Abstraction_Beta_vdW to provide better rate estimates.

bjkreitz commented 7 months ago

In this PR, we moved a couple of surface families for which we have only made up rules or just one training reaction into the surface development section of the recommended.py file. These families shouldn't be used by default.
The following reactions were moved: Surface_EleyRideal_Addition_Multiple_Bond, Surface_Migration, Surface_DoubleBond_to_Bidentate, Surface_Addition_Single_vdW.

bjkreitz commented 7 months ago

I accidentally force-pushed a commit without considering Richard's rebase. I think another rebase should fix this issue.

github-actions[bot] commented 7 months ago

Regression Testing Results

⚠️ 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): 00:00:01:05 Reference: Memory used: 3046.38 MB Current: Memory used: 3037.31 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): 00:00:02:12 Current: Execution time (DD:HH:MM:SS): 00:00:02:10 Reference: Memory used: 3177.81 MB Current: Memory used: 3163.77 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 215 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""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 kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 202 species. ✅ Original model has 1613 reactions. Test model has 1610 reactions. ❌ The original model has 4 reactions that the tested model does not have. ❌ 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: `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 The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(114) + CCCCCO(130)` origin: Peroxyl_Termination Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""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 kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
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): 00:00:01:24 Reference: Memory used: 3157.29 MB Current: Memory used: 3154.91 MB
nitrogen Failed Core Comparison ❌ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 359 reactions. ❌ The original model has 1 reactions that the tested model does not have. ❌ rxn: `HNO(48) + HCO(13) <=> NO(38) + CH2O(18)` origin: H_Abstraction
nitrogen Failed Edge Comparison ❌ Original model has 132 species. Test model has 132 species. ✅ Original model has 997 reactions. Test model has 995 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 original model has 2 reactions that the tested 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): 00:00:02:29 Current: Execution time (DD:HH:MM:SS): 00:00:02:28 Reference: Memory used: 3016.87 MB Current: Memory used: 3023.51 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): 00:00:00:55 Current: Execution time (DD:HH:MM:SS): 00:00:00:54 Reference: Memory used: 3123.73 MB Current: Memory used: 3137.39 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): 00:00:00:34 Reference: Memory used: 3212.94 MB Current: Memory used: 3221.02 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): 00:00:02:27 Current: Execution time (DD:HH:MM:SS): 00:00:02:29 Reference: Memory used: 3685.39 MB Current: Memory used: 3710.82 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): 00:00:06:08 Reference: Memory used: 3631.80 MB Current: Memory used: 3659.43 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 254 reactions. Test model has 233 reactions. ❌ The original model has 2 species that the tested model does not have. ❌ spc: [CH2]CC(CC)OO(32) spc: C[CH]CCCOO(87) The tested model has 2 species that the original model does not have. ❌ spc: CCC1OC1C(154) spc: CC(CC(C)OO)OO(171) The original model has 44 reactions that the tested model does not have. ❌ rxn: `CCCCCO[O](71) <=> C[CH]CCCOO(87)` origin: intra_H_migration rxn: `[O]O(13) + C[CH]CCCOO(87) <=> oxygen(1) + CCCCCOO(90)` origin: H_Abstraction rxn: `OO(20) + C[CH]CCCOO(87) <=> [O]O(13) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + C[CH]CCCOO(87) <=> C=CCCC(25) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCC(11) + C[CH]CCCOO(87) <=> C=CCCC(25) + CCCCCOO(90)` origin: Disproportionation rxn: `C[CH]CCCOO(87) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC[CH]CC(7) + CCCCCOO(90) <=> C[CH]CCCOO(87) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(87) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCCCOO(90)` origin: H_Abstraction rxn: `C[CH]CCCOO(87) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + CCCCCOO(90) <=> C[CH]CCCOO(87) + pentane(2)` origin: H_Abstraction rxn: `C[CH]CCCOO(87) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCCCCOO(90) <=> CCC(38) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `CCCOO(58) + C[CH]CCCOO(87) <=> CCCO[O](35) + CCCCCOO(90)` origin: H_Abstraction rxn: `[OH](21) + CCCCCOO(90) <=> O(40) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `C[CH]CCCOO(87) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCCCCOO(90)` origin: H_Abstraction rxn: `CCC(CC)O[O](19) <=> [CH2]CC(CC)OO(32)` origin: intra_H_migration rxn: `[O]O(13) + [CH2]CC(CC)OO(32) <=> oxygen(1) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC(CC)OO(32) <=> [O]O(13) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC(CC)OO(32) <=> CCCO[O](35) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCOO(72) + [CH2]CC(CC)OO(32) <=> CCO[O](34) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCC(12) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> C=CCCC(25) + CCC(CC)OO(23)` origin: Disproportionation rxn: `[OH](21) + CCC(CC)OO(23) <=> O(40) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC(CC)OO(32) <=> [CH2]CC(5) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(54) + CCC(CC)OO(23)` 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(23) <=> C[CH]C(CC)OO(31) + CCC(CC)OO(23)` 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: `C[CH]C(CC)OO(31) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23)` origin: H_Abstraction 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: `CC[CH]C(C)OO(52) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59)` origin: H_Abstraction 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 The tested model has 23 reactions that the original model does not have. ❌ rxn: `CC[CH]C(C)OO(49) <=> [OH](21) + CCC1OC1C(154)` origin: Cyclic_Ether_Formation rxn: `C[CH]C(CC)OO(31) <=> [OH](21) + CCC1OC1C(154)` 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(60)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(49) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(51) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(60)` 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](72) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCCCOO(91)` origin: H_Abstraction rxn: `CCCO[O](34) + CC(CC(C)OO)OO(171) <=> CCCOO(59) + 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(37) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]CC(C)OO(51) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `CCCC(C)OO(60) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](65) + 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
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 199 species. Test model has 206 species. ❌ Original model has 1372 reactions. Test model has 1508 reactions. ❌ The original model has 10 species that the tested model does not have. ❌ spc: [CH2]C(C)CCOO(169) spc: CC1CCCO1(170) spc: CC=CCCOO(171) spc: C=CCCCOO(172) spc: CC(O)CCC[O](173) 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 tested model has 17 species that the original 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 original model has 86 reactions that the tested model does not have. ❌ 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(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCO[O](35) <=> CC[CH]OO(45)` origin: intra_H_migration rxn: `[CH2]C(C)CCOO(169) <=> C[CH]CCCOO(87)` origin: 1,2_shiftC rxn: `C[CH]CCCOO(87) <=> [OH](21) + CC1CCCO1(170)` origin: Cyclic_Ether_Formation rxn: `[H](8) + CC=CCCOO(171) <=> C[CH]CCCOO(87)` origin: R_Addition_MultipleBond rxn: `[H](8) + C=CCCCOO(172) <=> C[CH]CCCOO(87)` origin: R_Addition_MultipleBond rxn: `[CH2]COO(62) + C=CC(26) <=> C[CH]CCCOO(87)` origin: R_Addition_MultipleBond rxn: `CC[CH]CCOO(86) <=> C[CH]CCCOO(87)` origin: intra_H_migration rxn: `[CH2]CCCCOO(88) <=> C[CH]CCCOO(87)` origin: intra_H_migration rxn: `CCC[CH]COO(85) <=> C[CH]CCCOO(87)` origin: intra_H_migration rxn: `CCCC[CH]OO(95) <=> C[CH]CCCOO(87)` origin: intra_H_migration rxn: `C[CH]CCCOO(87) <=> CC(O)CCC[O](173)` origin: intra_OH_migration rxn: `[CH2](3) + [CH2]CC(C)OO(69) <=> [CH2]CC(CC)OO(32)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + [CH2]CC(C)OO(69) <=> [CH2]CC(CC)OO(32)` origin: 1,2_Insertion_carbene rxn: `[CH2]CC(CC)OO(32) <=> [OH](21) + 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(45) <=> [CH2]CC(CC)OO(32)` origin: R_Addition_MultipleBond rxn: `[CH2]CC(CC)OO(32) <=> CC[C](CC)OO(46)` origin: intra_H_migration rxn: `[CH2]CC(CC)OO(32) <=> CCC([O])CCO(185)` origin: intra_OH_migration rxn: `oxygen(1) + C[CH]CCCOO(87) <=> [O]O(13) + CC=CCCOO(171)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCOO(87) <=> [O]O(13) + C=CCCCOO(172)` origin: Disproportionation rxn: `oxygen(1) + C[CH]CCCOO(87) <=> 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(52) <=> OO(20) + CCC=C(C)OO(165)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> OO(20) + CC=CC(C)OO(145)` origin: Disproportionation rxn: `[O]O(13) + CC[CH]C(C)OO(52) <=> CCC(OO)C(C)OO(192)` origin: R_Recombination rxn: `CCC(CC)O[O](19) + C[CH]CCCOO(87) <=> CC=CCCOO(171) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + C[CH]CCCOO(87) <=> C=CCCCOO(172) + CCC(CC)OO(23)` origin: Disproportionation rxn: `CCC(CC)O[O](19) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCC(CC)OO(23)` origin: Disproportionation rxn: `C[CH]CCCOO(87) + CCC(CC)OO(23) <=> CC[C](CC)OO(46) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCC(CC)OO(23) <=> CC[C](CC)OO(46) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCC(C)O[O](33) + C[CH]CCCOO(87) <=> CC=CCCOO(171) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + C[CH]CCCOO(87) <=> C=CCCCOO(172) + CCCC(C)OO(59)` origin: Disproportionation rxn: `CCCC(C)O[O](33) + [CH2]CC(CC)OO(32) <=> C=CC(CC)OO(155) + CCCC(C)OO(59)` origin: Disproportionation rxn: `C[CH]CCCOO(87) + CCCC(C)OO(59) <=> CCC[C](C)OO(67) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCC(C)OO(59) <=> CCC[C](C)OO(67) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]C(CCC)OO(53) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `[CH2]CCC(C)OO(55) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCC(C)OO(59)` origin: H_Abstraction rxn: `C=CC[CH]C(76) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `C=CCCC(25) + C[CH]CCCOO(87) <=> [CH2]C=CCC(78) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CCC=C(79) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `C=[C]CCC(80) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `[CH]=CCCC(81) + CCCCCOO(90) <=> C=CCCC(25) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `C=CCCC(25) + [CH2]CC(CC)OO(32) <=> C=CC[CH]C(76) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C=CCCC(25) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(78) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCC=C(79) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `C=[C]CCC(80) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `[CH]=CCCC(81) + CCC(CC)OO(23) <=> C=CCCC(25) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `C[CH]COO(48) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `CC[CH]OO(45) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCCCCOO(90) <=> CCCOO(58) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC(CC)OO(32) <=> C[CH]COO(48) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCCOO(58) + [CH2]CC(CC)OO(32) <=> CC[CH]OO(45) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCOO(49) + CCC(CC)OO(23) <=> CCCOO(58) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `CC[CH]CCOO(86) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90)` origin: H_Abstraction rxn: `CCC[CH]COO(85) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90)` origin: H_Abstraction rxn: `CCCC[CH]OO(95) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CCCCOO(88) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCC[CH]COO(85) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC(CC)OO(32) + CCCCCOO(90) <=> CCCC[CH]OO(95) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CCCCOO(88) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]CCCOO(87) <=> C=C[O](120) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC=O(61) + C[CH]CCCOO(87) <=> C[C]=O(121) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC=O(61) + [CH2]CC(CC)OO(32) <=> C=C[O](120) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=O(61) + [CH2]CC(CC)OO(32) <=> C[C]=O(121) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `C[CH]C(28) + CCCCCOO(90) <=> CCC(38) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `CCC(38) + [CH2]CC(CC)OO(32) <=> C[CH]C(28) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCOO(87) <=> C[CH]C=CC(178) + CCCCCOO(90)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `CC=CCC(16) + C[CH]CCCOO(87) <=> [CH2]C=CCC(78) + CCCCCOO(90)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCCCCOO(90) <=> CC=CCC(16) + C[CH]CCCOO(87)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CC(CC)OO(32) <=> C[CH]C=CC(178) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `[CH2]CC=CC(179) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `CC=CCC(16) + [CH2]CC(CC)OO(32) <=> [CH2]C=CCC(78) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CC=[C]CC(181) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32)` origin: H_Abstraction rxn: `C[C]=CCC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + [CH2]CC(CC)OO(32)` origin: H_Abstraction The tested model has 222 reactions that the original model does not have. ❌ rxn: `CCCC(C)OO(60) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](65) + 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](34) <=> [OH](21) + CCC=O(44)` origin: intra_H_migration rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(51) <=> CC=CC(C)OO(139) + pentane(2)` origin: Disproportionation rxn: `[CH2]CCCC(12) + C[CH]CC(C)OO(51) <=> C=CCC(C)OO(140) + pentane(2)` origin: Disproportionation rxn: `C[CH]CC(C)OO(51) + CC(CC(C)OO)O[O](148) <=> CC=CC(C)OO(139) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CC(C)OO(51) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(140) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CCCC(C)OO[O](107) + CCCCCOO[O](113) <=> oxygen(1) + CCCC(C)O[O](33) + CCCCCO[O](72)` origin: Peroxyl_Disproportionation rxn: `[CH]C(184) + CCC=O(44) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `O-2(185) + CC=CCC(16) <=> CCC1OC1C(154)` origin: 1+2_Cycloaddition rxn: `[CH2](3) + CCC1CO1(186) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(187) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `[CH2](3) + CC1OC1C(187) <=> CCC1OC1C(154)` origin: 1,2_Insertion_carbene rxn: `C[CH2](6) + CC1[CH]O1(188) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CC[C]1OC1C(189) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + CCC1[CH]O1(190) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + CCC1O[C]1C(191) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[CH3](10) + [CH2]C1OC1C(192) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + C[CH]C1OC1C(193) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]C1OC1CC(194) <=> CCC1OC1C(154)` origin: R_Recombination rxn: `[H](8) + [CH2]CC1OC1C(195) <=> CCC1OC1C(154)` 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(66) + [CH2]C(C)OO(69) <=> 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(167) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[H](8) + [CH2]C(CC(C)OO)OO(168) <=> CC(CC(C)OO)OO(171)` origin: R_Recombination rxn: `[O]O(13) + CC[C]1OC1C(189) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + CCC1O[C]1C(191) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + C[CH]C1OC1C(193) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C1OC1CC(194) <=> oxygen(1) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]CC1OC1C(195) <=> oxygen(1) + CCC1OC1C(154)` 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(167) <=> oxygen(1) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[O]O(13) + [CH2]C(CC(C)OO)OO(168) <=> 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(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(189) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + CCC1O[C]1C(191) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + C[CH]C1OC1C(193) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]C1OC1CC(194) <=> [O]O(13) + CCC1OC1C(154)` origin: H_Abstraction rxn: `OO(20) + [CH2]CC1OC1C(195) <=> [O]O(13) + CCC1OC1C(154)` 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(167) <=> [O]O(13) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `OO(20) + [CH2]C(CC(C)OO)OO(168) <=> [O]O(13) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(154) + 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(167) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(154) + 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(167) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CC[C]1OC1C(189)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CCC1O[C]1C(191)` origin: H_Abstraction rxn: `[CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + C[CH]C1OC1C(193)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C1OC1CC(194) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCC(37) + [CH2]CC1OC1C(195) <=> [CH2]CC(5) + CCC1OC1C(154)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + C[C](CC(C)OO)OO(198)` origin: H_Abstraction rxn: `[CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC([CH]C(C)OO)OO(167)` origin: H_Abstraction rxn: `CCC(37) + [CH2]C(CC(C)OO)OO(168) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(154) + 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(167) + 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(168) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCOO(59) + CC[C]1OC1C(189) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + CCC1O[C]1C(191) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + C[CH]C1OC1C(193) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C1OC1CC(194) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]CC1OC1C(195) <=> CCCO[O](34) + CCC1OC1C(154)` origin: H_Abstraction rxn: `CCCOO(59) + C[C](CC(C)OO)OO(198) <=> CCCO[O](34) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCOO(59) + CC([CH]C(C)OO)OO(167) <=> CCCO[O](34) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCCOO(59) + [CH2]C(CC(C)OO)OO(168) <=> CCCO[O](34) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CCCC(C)OO(60) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCCC(C)OO(60) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(60) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(60) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(60) <=> CCC1OC1C(154) + CCCC(C)O[O](33)` origin: H_Abstraction rxn: `C[C](CC(C)OO)OO(198) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(167) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(60) <=> CCCC(C)O[O](33) + 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: `CCCC(C)OO(60) + 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(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(189) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(191) + pentane(2)` origin: H_Abstraction rxn: `CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(193) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(154) + [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(167) + pentane(2)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](72)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](72)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](72)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](72)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCCCOO(91) <=> CCC1OC1C(154) + CCCCCO[O](72)` origin: H_Abstraction rxn: `C[C](CC(C)OO)OO(198) + CCCCCOO(91) <=> CCCCCO[O](72) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(167) + CCCCCOO(91) <=> CCCCCO[O](72) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + CCCCCOO(91) <=> CCCCCO[O](72) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(189)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(191)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(193)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(194)` origin: H_Abstraction rxn: `[OH](21) + CCC1OC1C(154) <=> 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(167)` origin: H_Abstraction rxn: `[OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(168)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154)` 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(167) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `[CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(168) <=> 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(167) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(168) <=> C=CCCC(25) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CCCCCOO(91) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](72) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCCCOO(91) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCC[O](95) + CC(CC(C)OO)O[O](148)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](34) + CC([O])CC(C)OO(172)` origin: Bimolec_Hydroperoxide_Decomposition rxn: `CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](98) + 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(154) + CCCC(C)[O](65) <=> CC[C]1OC1C(189) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> CCC1O[C]1C(191) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> C[CH]C1OC1C(193) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]C1OC1CC(194) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]CC1OC1C(195) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + CCCC(C)O(108)` origin: H_Abstraction rxn: `CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(168) + CCCC(C)O(108)` origin: H_Abstraction rxn: `C[CH]O(123) + CC[C]1OC1C(189) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + CCC1O[C]1C(191) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + C[CH]C1OC1C(193) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]C1OC1CC(194) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]CC1OC1C(195) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](93) + CC[C]1OC1C(189) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](93) + CCC1O[C]1C(191) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](93) + C[CH]C1OC1C(193) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](93) + [CH2]C1OC1CC(194) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[O](93) + [CH2]CC1OC1C(195) <=> CC=O(62) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]O(123) + CC(CC(C)OO)O[O](148) <=> CC=O(62) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(123) + C[C](CC(C)OO)OO(198) <=> CC=O(62) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(123) + CC([CH]C(C)OO)OO(167) <=> CC=O(62) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `C[CH]O(123) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(62) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](93) + CC(CC(C)OO)O[O](148) <=> CC=O(62) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](93) + C[C](CC(C)OO)OO(198) <=> CC=O(62) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](93) + CC([CH]C(C)OO)OO(167) <=> CC=O(62) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CC[O](93) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(62) + CC(CC(C)OO)OO(171)` origin: Disproportionation rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(51) <=> CC[C]1OC1C(189) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]CC(C)OO(51) <=> CCC1O[C]1C(191) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(60) <=> CCC1OC1C(154) + C[CH]CC(C)OO(51)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(60) <=> CCC1OC1C(154) + C[CH]CC(C)OO(51)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(60) <=> CCC1OC1C(154) + C[CH]CC(C)OO(51)` origin: H_Abstraction rxn: `C[CH]CC(C)OO(51) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(167) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(51) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(60) <=> C[CH]CC(C)OO(51) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(49) <=> CC[C]1OC1C(189) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CCC1OC1C(154) + CC[CH]C(C)OO(49) <=> CCC1O[C]1C(191) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CCCC(C)OO(60) <=> CCC1OC1C(154) + CC[CH]C(C)OO(49)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCCC(C)OO(60) <=> CCC1OC1C(154) + CC[CH]C(C)OO(49)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCCC(C)OO(60) <=> CCC1OC1C(154) + CC[CH]C(C)OO(49)` origin: H_Abstraction rxn: `CC[CH]C(C)OO(49) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(60)` origin: H_Abstraction rxn: `CC([CH]C(C)OO)OO(167) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(49) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `[CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(60) <=> CC[CH]C(C)OO(49) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CCC1OC1C(154) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(189) + CCC(CC)OO(23)` origin: H_Abstraction rxn: `CCC1OC1C(154) + 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(154) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(154) + 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(167) + 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(168) + 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(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `CCC1O[C]1C(191) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `C[CH]C1OC1C(193) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]C1OC1CC(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148)` origin: H_Abstraction rxn: `[CH2]CC1OC1C(195) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + 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(167) + 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(168) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171)` origin: H_Abstraction rxn: `CC[C]1OC1C(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CC[C]1OC1C(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `CCC1O[C]1C(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `C[CH]C1OC1C(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]C1OC1CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` origin: Disproportionation rxn: `[CH2]CC1OC1C(195) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154)` 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(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) + 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(167) <=> 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: `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(114) + CCCOO(59) <=> [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
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 ✅

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ChrisBNEU commented 6 months ago

The superminimal test got the error below, so it was unable to execute. I think it's unrelated to the changes, but I also don't know why it failed. 

2024-03-20T14:50:17.7661909Z 1 radicals on CH3CH2OO exceeds limit of 0. Using HBI method.
2024-03-20T14:50:17.7973897Z Trying MopacMolPM3 attempt 1 of 10 on molecule CCOO.
2024-03-20T14:50:18.1042407Z Warning: Mopac error message:
2024-03-20T14:50:18.1317992Z Traceback (most recent call last):
2024-03-20T14:50:18.1319874Z   File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main
2024-03-20T14:50:18.1321379Z     python(**vars(ns))
2024-03-20T14:50:18.1323040Z   File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python
2024-03-20T14:50:18.1324601Z     scope = runpy.run_path(script, run_name="__main__")
2024-03-20T14:50:18.1325816Z   File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path
2024-03-20T14:50:18.1327002Z     pkg_name=pkg_name, script_name=fname)
2024-03-20T14:50:18.1328192Z   File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code
2024-03-20T14:50:18.1329443Z     mod_name, mod_spec, pkg_name, script_name)
2024-03-20T14:50:18.1330592Z   File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code
2024-03-20T14:50:18.1332048Z     exec(code, run_globals)
2024-03-20T14:50:18.1332630Z   File "rmg.py", line 118, in <module>
2024-03-20T14:50:18.1333186Z     main()
2024-03-20T14:50:18.1333548Z   File "rmg.py", line 112, in main
2024-03-20T14:50:18.1334046Z     rmg.execute(**kwargs)
2024-03-20T14:50:18.1335080Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/rmg/main.py", line 752, in execute
2024-03-20T14:50:18.1336084Z     self.initialize(**kwargs)
2024-03-20T14:50:18.1337163Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/rmg/main.py", line 550, in initialize
2024-03-20T14:50:18.1338178Z     self.load_database()
2024-03-20T14:50:18.1339248Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/rmg/main.py", line 471, in load_database
2024-03-20T14:50:18.1340514Z     family.add_rules_from_training(thermo_database=self.database.thermo)
2024-03-20T14:50:18.1342139Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/data/kinetics/family.py", line 1134, in add_rules_from_training
2024-03-20T14:50:18.1343865Z     reactant.thermo = thermo_database.get_thermo_data(reactant, training_set=True, metal_to_scale_to=metal)
2024-03-20T14:50:18.1347103Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/data/thermo.py", line 1329, in get_thermo_data
2024-03-20T14:50:18.1348239Z     tdata = self.estimate_radical_thermo_via_hbi(molecule, quantum_mechanics.get_thermo_data)
2024-03-20T14:50:18.1349266Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/data/thermo.py", line 2049, in estimate_radical_thermo_via_hbi
2024-03-20T14:50:18.1350299Z     thermo_data_sat = stable_thermo_estimator(saturated_struct)
2024-03-20T14:50:18.1351211Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/qm/main.py", line 216, in get_thermo_data
2024-03-20T14:50:18.1351895Z     thermo0 = qm_molecule_calculator.generate_thermo_data()
2024-03-20T14:50:18.1352691Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/qm/molecule.py", line 451, in generate_thermo_data
2024-03-20T14:50:18.1353362Z     self.qm_data = self.generate_qm_data()
2024-03-20T14:50:18.1354054Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/qm/mopac.py", line 339, in generate_qm_data
2024-03-20T14:50:18.1354652Z     success = self.run()
2024-03-20T14:50:18.1355215Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/qm/mopac.py", line 117, in run
2024-03-20T14:50:18.1355775Z     return self.verify_output_file()
2024-03-20T14:50:18.1356462Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/qm/mopac.py", line 203, in verify_output_file
2024-03-20T14:50:18.1357080Z     qm_data = self.parse()
2024-03-20T14:50:18.1358038Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/qm/molecule.py", line 425, in parse
2024-03-20T14:50:18.1358626Z     cclib_data, radical_number + 1
2024-03-20T14:50:18.1359291Z   File "/home/runner/work/RMG-database/RMG-database/RMG-Py/rmgpy/qm/qmdata.py", line 101, in parse_cclib_data
2024-03-20T14:50:18.1360038Z     rotational_constants = (cclib_data.rotcons[-1], 'cm^-1')
2024-03-20T14:50:18.1360443Z IndexError: list index out of range
2024-03-20T14:50:20.6667733Z superminimal Failed to Execute
github-actions[bot] commented 6 months ago

Regression Testing Results

⚠️ 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): 00:00:01:04 Reference: Memory used: 2967.70 MB Current: Memory used: 3000.59 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): 00:00:02:09 Current: Execution time (DD:HH:MM:SS): 00:00:02:07 Reference: Memory used: 3111.95 MB Current: Memory used: 3110.11 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 1613 reactions. Test model has 1613 reactions. ✅ Non-identical kinetics! ❌ original: rxn: `CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129)` origin: Peroxyl_Disproportionation tested: 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 |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.79| 7.46| 7.21| 7.00| 6.67| 6.41| 5.94| 5.60| |k(T): | 3.52| 4.27| 4.71| 5.01| 5.39| 5.61| 5.91| 6.06| 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: `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: 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
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): 00:00:01:21 Current: Execution time (DD:HH:MM:SS): 00:00:01:20 Reference: Memory used: 3101.01 MB Current: Memory used: 3116.17 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 132 species. Test model has 132 species. ✅ Original model has 997 reactions. Test model has 997 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: `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): 00:00:02:22 Current: Execution time (DD:HH:MM:SS): 00:00:02:20 Reference: Memory used: 2966.99 MB Current: Memory used: 2973.35 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): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:53 Reference: Memory used: 3068.45 MB Current: Memory used: 3077.78 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): 00:00:00:34 Reference: Memory used: 3143.32 MB Current: Memory used: 3180.69 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): 00:00:02:27 Current: Execution time (DD:HH:MM:SS): 00:00:02:25 Reference: Memory used: 3655.41 MB Current: Memory used: 3654.43 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): 00:00:06:05 Current: Execution time (DD:HH:MM:SS): 00:00:06:03 Reference: Memory used: 3578.92 MB Current: Memory used: 3576.01 MB
RMS_CSTR_liquid_oxidation Passed Core Comparison ✅ Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 233 reactions. ✅
RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅ Original model has 206 species. Test model has 206 species. ✅ Original model has 1508 reactions. Test model has 1508 reactions. ✅
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 ✅

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github-actions[bot] commented 6 months ago

Regression Testing Results

⚠️ 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): 00:00:01:06 Reference: Memory used: 2967.70 MB Current: Memory used: 2767.33 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): 00:00:02:12 Reference: Memory used: 3111.95 MB Current: Memory used: 2898.66 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 216 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCO[O](29) <=> [OH](22) + CC=O(72)` origin: intra_H_migration Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""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 kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 202 species. ✅ Original model has 1613 reactions. Test model has 1610 reactions. ❌ The original model has 5 reactions that the tested model does not have. ❌ rxn: `CCO[O](29) <=> C[CH]OO(70)` origin: intra_H_migration 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: `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 The tested model has 2 reactions that the original model does not have. ❌ rxn: `CCO[O](29) <=> [OH](22) + CC=O(72)` origin: intra_H_migration rxn: `CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC=O(106) + CCCCCO(130)` origin: Peroxyl_Termination Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""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 kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
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): 00:00:01:21 Current: Execution time (DD:HH:MM:SS): 00:00:01:24 Reference: Memory used: 3101.01 MB Current: Memory used: 2897.91 MB
nitrogen Failed Core Comparison ❌ Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 359 reactions. ❌ The original model has 1 reactions that the tested model does not have. ❌ rxn: `HNO(48) + HCO(13) <=> NO(38) + CH2O(18)` origin: H_Abstraction
nitrogen Failed Edge Comparison ❌ Original model has 132 species. Test model has 132 species. ✅ Original model has 997 reactions. Test model has 995 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 original model has 2 reactions that the tested 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): 00:00:02:22 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 2966.99 MB Current: Memory used: 2764.94 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): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 3068.45 MB Current: Memory used: 2877.19 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): 00:00:00:34 Reference: Memory used: 3143.32 MB Current: Memory used: 2977.41 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): 00:00:02:27 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3655.41 MB Current: Memory used: 3436.78 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): 00:00:06:05 Current: Execution time (DD:HH:MM:SS): 00:00:06:06 Reference: Memory used: 3578.92 MB Current: Memory used: 3369.57 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 232 reactions. ❌ The original model has 1 reactions that the tested model does not have. ❌ rxn: `CCO[O](35) <=> [OH](21) + CC=O(61)` origin: intra_H_migration
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 206 species. ✅ Original model has 1508 reactions. Test model has 1508 reactions. ✅ The original model has 2 reactions that the tested model does not have. ❌ rxn: `CCO[O](35) <=> [OH](21) + CC=O(61)` origin: intra_H_migration rxn: `CCCO[O](36) <=> CC[CH]OO(51)` origin: intra_H_migration The tested model has 2 reactions that the original model does not have. ❌ rxn: `CCCO[O](36) <=> [OH](22) + CCC=O(44)` origin: intra_H_migration rxn: `CCO[O](35) <=> C[CH]OO(63)` origin: intra_H_migration Non-identical kinetics! ❌ original: rxn: `CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](91) + CCCC(C)[O](64)` origin: Peroxyl_Disproportionation tested: rxn: `CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](97) + CCCC(C)[O](62)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.69| 4.39| 4.82| 5.10| 5.45| 5.66| 5.94| 6.08| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'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,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` 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
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 ✅

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ChrisBNEU commented 6 months ago

I am not sure why the previous regression tests failed, but it looks like it was due to a julia dependency issue and not anything not the changes here. We are good to merge.

ChrisBNEU commented 6 months ago

@rwest if you have a minute this pr is ready.

github-actions[bot] commented 6 months ago

Regression Testing Results

⚠️ 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): 00:00:01:04 Reference: Memory used: 2784.02 MB Current: Memory used: 2782.14 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): 00:00:02:17 Current: Execution time (DD:HH:MM:SS): 00:00:02:08 Reference: Memory used: 2906.26 MB Current: Memory used: 2920.48 MB
liquid_oxidation Failed Core Comparison ❌ Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 215 reactions. ❌ The original model has 1 reactions that the tested model does not have. ❌ rxn: `CCO[O](30) <=> [OH](22) + CC=O(69)` origin: intra_H_migration Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""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 kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
liquid_oxidation Failed Edge Comparison ❌ Original model has 202 species. Test model has 202 species. ✅ Original model has 1618 reactions. Test model has 1610 reactions. ❌ The original model has 10 reactions that the tested model does not have. ❌ rxn: `CCO[O](30) <=> [OH](22) + CC=O(69)` origin: intra_H_migration rxn: `[CH2]CCOO(80) + CCCCCOO(105) <=> CCCOO(36) + CC[CH]CCOO(108)` origin: H_Abstraction rxn: `[CH2]CCOO(80) + CCCCCOO(105) <=> CCCOO(36) + CCC[CH]COO(107)` origin: H_Abstraction rxn: `[CH2]CCOO(80) + CCCCCOO(105) <=> CCCOO(36) + C[CH]CCCOO(109)` origin: H_Abstraction rxn: `[CH2]CCOO(80) + CCCCCOO(105) <=> CCCOO(36) + CCCC[CH]OO(138)` origin: H_Abstraction rxn: `CCCOO(36) + [CH2]CCCCOO(110) <=> [CH2]CCOO(80) + CCCCCOO(105)` origin: H_Abstraction 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: `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 The tested model has 2 reactions that the original model does not have. ❌ rxn: `CCO[O](31) <=> C[CH]OO(70)` origin: intra_H_migration rxn: `CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC=O(120) + CCCCCO(130)` origin: Peroxyl_Termination Non-identical kinetics! ❌ original: rxn: `CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127)` origin: Peroxyl_Disproportionation tested: rxn: `CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| |k(T): | 3.77| 4.45| 4.86| 5.14| 5.48| 5.68| 5.96| 6.09| kinetics: `Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""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 kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R Non-identical kinetics! ❌ original: 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 tested: 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 |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 7.79| 7.46| 7.21| 7.00| 6.67| 6.41| 5.94| 5.60| |k(T): | 3.52| 4.27| 4.71| 5.01| 5.39| 5.61| 5.91| 6.06| 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: `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: 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
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): 00:00:01:22 Reference: Memory used: 2902.57 MB Current: Memory used: 2923.66 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 132 species. Test model has 132 species. ✅ Original model has 995 reactions. Test model has 997 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
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): 00:00:02:22 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 2758.12 MB Current: Memory used: 2772.66 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): 00:00:00:55 Current: Execution time (DD:HH:MM:SS): 00:00:00:54 Reference: Memory used: 2877.62 MB Current: Memory used: 2874.96 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: 2947.58 MB Current: Memory used: 2991.67 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): 00:00:02:25 Reference: Memory used: 3435.49 MB Current: Memory used: 3433.00 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): 00:00:06:14 Current: Execution time (DD:HH:MM:SS): 00:00:06:04 Reference: Memory used: 3372.04 MB Current: Memory used: 3374.06 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 232 reactions. ❌ The original model has 1 reactions that the tested model does not have. ❌ rxn: `CCO[O](35) <=> [OH](21) + CC=O(61)` origin: intra_H_migration
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌ Original model has 206 species. Test model has 206 species. ✅ Original model has 1508 reactions. Test model has 1508 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: `CCO[O](35) <=> [OH](21) + CC=O(61)` origin: intra_H_migration The tested model has 1 reactions that the original model does not have. ❌ rxn: `CCO[O](34) <=> C[CH]OO(62)` origin: intra_H_migration Non-identical kinetics! ❌ original: rxn: `CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](95) + CCCC(C)[O](64)` origin: Peroxyl_Disproportionation tested: rxn: `CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](96) + CCCC(C)[O](61)` origin: Peroxyl_Disproportionation |k(1bar)|300K |400K |500K |600K |800K |1000K |1500K |2000K | |-------|-------|-------|-------|-------|-------|-------|-------|-------| |k(T): | 3.69| 4.39| 4.82| 5.10| 5.45| 5.66| 5.94| 6.08| |k(T): | 7.83| 7.49| 7.23| 7.02| 6.68| 6.42| 5.95| 5.61| kinetics: `Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'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,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")` 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
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 ✅

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