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[Docs] Update docs website with GitHub wiki info #2707

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Related to larger issue of outdated docs in #2703.

This PR serves to update the GitHub docs with the info from the wiki. See #2703 for checklist of pages remaining to transfer from wiki.

@jonwzheng jonwzheng mentioned this pull request Aug 12, 2024
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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): 00:00:01:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:07
Reference: Memory used: 2785.88 MB
Current: Memory used: 2793.26 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:11
Current: Execution time (DD:HH:MM:SS): 00:00:02:13
Reference: Memory used: 2917.68 MB
Current: Memory used: 2921.52 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](31) <=> [OH](22) + CC=O(69) origin: intra_H_migration

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 202 species. ✅
Original model has 1610 reactions.
Test model has 1610 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](29) <=> C[CH]OO(70) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](31) <=> [OH](22) + CC=O(69) origin: intra_H_migration

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): 00:00:01:29
Current: Execution time (DD:HH:MM:SS): 00:00:01:27
Reference: Memory used: 2921.50 MB
Current: Memory used: 2915.55 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)
116.46 53.90 11.62 12.71 13.49 13.96 14.14 13.85 13.58
141.64 58.66 12.26 12.27 12.09 11.96 12.26 12.72 12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
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): -49.54 -33.65 -24.16 -17.85 -10.01 -5.35 0.80 3.82
k(T): -66.25 -46.19 -34.19 -26.21 -16.28 -10.36 -2.54 1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:27
Reference: Memory used: 2776.44 MB
Current: Memory used: 2788.17 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation 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): 00:00:00:56
Reference: Memory used: 2873.68 MB
Current: Memory used: 2879.14 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:38
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 2996.83 MB
Current: Memory used: 2976.45 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:22
Current: Execution time (DD:HH:MM:SS): 00:00:02:23
Reference: Memory used: 3456.68 MB
Current: Memory used: 3451.47 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): 00:00:05:35
Current: Execution time (DD:HH:MM:SS): 00:00:06:00
Reference: Memory used: 3406.50 MB
Current: Memory used: 3381.47 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 224 reactions.
Test model has 232 reactions. ❌
The tested model has 8 reactions that the original model does not have. ❌
rxn: [O]O(13) + C[CH]CC(C)OO(48) <=> 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](62) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](35) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](35) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: 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 177 species.
Test model has 206 species. ❌
Original model has 1103 reactions.
Test model has 1508 reactions. ❌
The tested model has 29 species that the original model does not have. ❌
spc: CC(CCOO)OO(174)
spc: CC(C[CH]OO)OO(175)
spc: CCOO(176)
spc: CC=CC(177)
spc: C=CC(C)C(178)
spc: [CH2]C=CC(179)
spc: [CH]=CC(180)
spc: C[CH]C=CC(181)
spc: [CH2]CC=CC(182)
spc: [CH]=CCC(183)
spc: CC=[C]CC(184)
spc: C[C]=CCC(185)
spc: CC[C]CC(186)
spc: [CH]C(187)
spc: O-2(188)
spc: CCC1CO1(189)
spc: CC1OC1C(190)
spc: CC1[CH]O1(191)
spc: CC[C]1OC1C(192)
spc: CCC1[CH]O1(193)
spc: CCC1O[C]1C(194)
spc: [CH2]C1OC1C(195)
spc: C[CH]C1OC1C(196)
spc: [CH2]C1OC1CC(197)
spc: [CH2]CC1OC1C(198)
spc: CCCOOOO(199)
spc: C[CH]C(CC)OOO(200)
spc: CC[CH]C(C)OOO(201)
spc: C[CH]C(O)CC(202)
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCCO[O](36) <=> CC[CH]OO(45) origin: intra_H_migration
The tested model has 406 reactions that the original model does not have. ❌
rxn: [O]O(13) + C[CH]CC(C)OO(48) <=> 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](62) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](35) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](35) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: 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](36) <=> [OH](21) + CCC=O(50) origin: intra_H_migration
rxn: [CH2](3) + CC(CCOO)OO(174) <=> 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(63) + [CH2]C(C)OO(66) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [CH3](10) + CC(C[CH]OO)OO(175) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)OO)OO(176) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + CC([CH]C(C)OO)OO(163) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(164) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [CH2](3) + CC=CC(177) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C=CCC(17) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC=CC(177) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: C=CC(C)C(178) <=> CC=CCC(16) origin: 1,3_sigmatropic_rearrangement
rxn: [CH3](10) + [CH2]C=CC(179) <=> CC=CCC(16) origin: R_Recombination
rxn: C[CH2](6) + [CH]=CC(180) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + C[CH]C=CC(181) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + [CH2]CC=CC(182) <=> CC=CCC(16) origin: R_Recombination
rxn: [CH3](10) + [CH]=CCC(183) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + [CH2]C=CCC(83) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + CC=[C]CC(184) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + C[C]=CCC(185) <=> CC=CCC(16) origin: R_Recombination
rxn: CC[C]CC(186) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: C[C]CCC(87) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]C(187) + CCC=O(50) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition
rxn: O-2(188) + CC=CCC(16) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition
rxn: [CH2](3) + CCC1CO1(189) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(190) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(190) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + CC1[CH]O1(191) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + CC[C]1OC1C(192) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH3](10) + CCC1[CH]O1(193) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + CCC1O[C]1C(194) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH3](10) + [CH2]C1OC1C(195) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + C[CH]C1OC1C(196) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + [CH2]C1OC1CC(197) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + [CH2]CC1OC1C(198) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [O]O(13) + C[C](CC(C)OO)OO(176) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + CC([CH]C(C)OO)OO(163) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(164) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C=CC(181) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=CC(182) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C=CCC(83) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + CC=[C]CC(184) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + C[C]=CCC(185) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + CC[C]1OC1C(192) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + CCC1O[C]1C(194) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C1OC1C(196) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C1OC1CC(197) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC1OC1C(198) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC(5) <=> OO(20) + C=CC(26) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](36) <=> oxygen(1) + [OH](21) + CCC[O](94) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCCO[O](36) <=> oxygen(1) + O(40) + CCC=O(50) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCO[O](36) <=> CCCOOOO(199) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140) origin: Disproportionation
rxn: OO(20) + C[C](CC(C)OO)OO(176) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: OO(20) + CC([CH]C(C)OO)OO(163) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: OO(20) + [CH2]C(CC(C)OO)OO(164) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: OO(20) + C[CH]C=CC(181) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + [CH2]CC=CC(182) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + [CH2]C=CCC(83) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + CC=[C]CC(184) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + C[C]=CCC(185) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(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(192) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + CCC1O[C]1C(194) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + C[CH]C1OC1C(196) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + [CH2]C1OC1CC(197) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + [CH2]CC1OC1C(198) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(163) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(181) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(83) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(184) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[C]=CCC(185) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(192) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(194) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(163) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(181) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(83) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(184) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[C]=CCC(185) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(192) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(194) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + 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(163) + 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(164) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(181) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C=CCC(83) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + C[C](CC(C)OO)OO(176) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC([CH]C(C)OO)OO(163) origin: H_Abstraction
rxn: CCC(38) + [CH2]C(CC(C)OO)OO(164) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(181) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC=CC(182) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(83) origin: H_Abstraction
rxn: CCC(38) + CC=[C]CC(184) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: CCC(38) + C[C]=CCC(185) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + CC[C]1OC1C(192) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + CCC1O[C]1C(194) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(38) + C[CH]C1OC1C(196) origin: H_Abstraction
rxn: CCC(38) + [CH2]C1OC1CC(197) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC1OC1C(198) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + 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(163) + 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(164) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(181) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C=CCC(83) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCCOO(60) + C[C](CC(C)OO)OO(176) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(60) + CC([CH]C(C)OO)OO(163) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]C(CC(C)OO)OO(164) <=> CCCO[O](36) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCO[O](36) + CC=CCC(16) <=> CCCOO(60) + C[CH]C=CC(181) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]CC=CC(182) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]C=CCC(83) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(60) + CC=[C]CC(184) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(60) + C[C]=CCC(185) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(60) + CC[C]1OC1C(192) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + CCC1O[C]1C(194) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + C[CH]C1OC1C(196) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]C1OC1CC(197) <=> CCCO[O](36) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]CC1OC1C(198) <=> CCCO[O](36) + CCC1OC1C(154) 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: C[CH]CCC(11) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(163) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(181) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(83) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(184) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C[C]=CCC(185) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(192) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(194) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(196) + pentane(2) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) 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: C[CH]CCC(11) + CCC[C](C)OO(65) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[C](C)OO(65) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[C](CC(C)OO)OO(176) + CCCCCOO(90) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(163) + CCCCCOO(90) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + CCCCCOO(90) <=> CCCCCO[O](70) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CCCCCO[O](70) <=> C[CH]C=CC(181) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]C=CCC(83) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](70) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](70) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](70) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](70) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(176) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(163) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(164) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(176) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(163) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(164) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C=CC[CH]C(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(86) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(86) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(181) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(182) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(185) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC[C]1OC1C(192) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(196) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(197) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(198) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[C]1OC1C(192) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(196) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(197) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(198) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(176) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(163) origin: H_Abstraction
rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(164) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(181) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(182) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(83) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(184) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(185) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(103) origin: R_Addition_MultipleBond
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(192) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(194) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(196) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(197) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(198) origin: H_Abstraction
rxn: OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](92) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(63) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(63) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(69) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(69) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCCOO(60) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](36) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(60) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](94) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]COO(51) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(51) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(54) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(54) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(52) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(52) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: CCCCCOO(90) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](70) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(90) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCC[O](95) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CCC(11) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(97) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC[CH]OO(97) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: O(40) + CC=CCC(16) <=> CCCC(C)O(108) origin: 1,3_Insertion_ROR
rxn: O(40) + CC=CCC(16) <=> CCC(O)CC(42) origin: 1,3_Insertion_ROR
rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(163) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(164) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> C[CH]C=CC(181) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]CC=CC(182) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]C=CCC(83) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> CC[C]1OC1C(192) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> CCC1O[C]1C(194) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> C[CH]C1OC1C(196) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]C1OC1CC(197) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]CC1OC1C(198) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]O(123) + CC(CC(C)OO)O[O](148) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(123) + C[C](CC(C)OO)OO(176) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(123) + CC([CH]C(C)OO)OO(163) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]C(CC(C)OO)OO(164) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](92) + CC(CC(C)OO)O[O](148) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](92) + C[C](CC(C)OO)OO(176) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](92) + CC([CH]C(C)OO)OO(163) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](92) + [CH2]C(CC(C)OO)OO(164) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C=C[O](121) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C=C[O](121) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(122) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(122) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]C=CC(181) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]CC=CC(182) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]C=CCC(83) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + CC=[C]CC(184) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + C[C]=CCC(185) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + C[CH]C=CC(181) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + [CH2]CC=CC(182) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + [CH2]C=CCC(83) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + CC=[C]CC(184) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + C[C]=CCC(185) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + CC[C]1OC1C(192) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + CCC1O[C]1C(194) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]C1OC1C(196) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]C1OC1CC(197) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]CC1OC1C(198) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](92) + CC[C]1OC1C(192) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](92) + CCC1O[C]1C(194) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](92) + C[CH]C1OC1C(196) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](92) + [CH2]C1OC1CC(197) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](92) + [CH2]CC1OC1C(198) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(163) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(181) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(83) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(192) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(194) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(32) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(163) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(181) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(192) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(194) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + 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(163) + 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(164) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(181) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C=CCC(83) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC=[C]CC(184) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[C]=CCC(185) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(163) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(29) <=> C[CH]C=CC(181) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(83) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CC[C]1OC1C(192) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CCC1O[C]1C(194) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
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: C[CH]CCC(11) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + C[C](CC(C)OO)OO(176) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]C=CC(181) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(181) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(182) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(182) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(185) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(185) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC[C]1OC1C(192) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(196) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(197) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(198) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[C]1OC1C(192) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(196) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(197) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(198) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [O]OO(24) + CCCCCOO[O](113) <=> oxygen(1) + [O]O(13) + CCCCCO[O](70) origin: Peroxyl_Disproportionation
rxn: OO(20) + OOO(114) <=> [O]O(13) + [O]O(13) + O(40) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(114) + CCCOO(60) <=> [O]O(13) + O(40) + CCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition

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): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:43
Reference: Memory used: 2711.01 MB
Current: Memory used: 2713.03 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): 00:00:03:05
Current: Execution time (DD:HH:MM:SS): 00:00:03:04
Reference: Memory used: 3595.69 MB
Current: Memory used: 3585.70 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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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): 00:00:01:05
Reference: Memory used: 2762.60 MB
Current: Memory used: 2767.69 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): 00:00:02:08
Current: Execution time (DD:HH:MM:SS): 00:00:02:15
Reference: Memory used: 2908.09 MB
Current: Memory used: 2898.71 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 1613 reactions. ❌
The original model has 5 reactions that the tested model does not have. ❌
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(35) + CC[CH]CCOO(108) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(35) + CCC[CH]COO(107) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(35) + C[CH]CCCOO(109) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(35) + CCCC[CH]OO(138) origin: H_Abstraction
rxn: CCCOO(35) + [CH2]CCCCOO(110) <=> [CH2]CCOO(70) + CCCCCOO(105) origin: H_Abstraction

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): 00:00:01:24
Current: Execution time (DD:HH:MM:SS): 00:00:01:26
Reference: Memory used: 2905.82 MB
Current: Memory used: 2901.20 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
141.64 58.66 12.26 12.27 12.09 11.96 12.26 12.72 12.15
116.46 53.90 11.62 12.71 13.49 13.96 14.14 13.85 13.58

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)

Non-identical kinetics! ❌
original:
rxn: 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): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 2773.64 MB
Current: Memory used: 2783.16 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: 2876.95 MB
Current: Memory used: 2872.75 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 2954.42 MB
Current: Memory used: 2959.97 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:22
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 3462.80 MB
Current: Memory used: 3435.37 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): 00:00:05:36
Reference: Memory used: 3389.76 MB
Current: Memory used: 3354.64 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 35 species. ❌
Original model has 233 reactions.
Test model has 212 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CCC(37)
spc: C[CH]OCCC(128)
The original model has 21 reactions that the tested model does not have. ❌
rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(37) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(60) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(60) <=> CCC(37) + C[CH]CC(C)OO(51) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)OO(21) <=> CCC(37) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(59) <=> CCCO[O](35) + CCC(37) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(91) <=> CCC(37) + CCCCCO[O](72) origin: H_Abstraction
rxn: [OH](22) + CCC(37) <=> O(40) + [CH2]CC(5) origin: H_Abstraction
rxn: OO(20) + [CH2]CC(5) <=> [O]O(13) + CCC(37) origin: H_Abstraction
rxn: CC=O(62) + [CH2]CC(5) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(37) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(60) <=> CCC(37) + CC[CH]C(C)OO(49) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(21) <=> CCC(37) + C[CH]C(CC)OO(29) 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: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species.
Test model has 197 species. ❌
Original model has 1508 reactions.
Test model has 1421 reactions. ❌
The original model has 9 species that the tested model does not have. ❌
spc: C[CH]OCC(142)
spc: C=COCCC(143)
spc: [CH2]COCCC(144)
spc: CC[CH]OCC(145)
spc: C[CH]COCC(146)
spc: [CH2]CCOCC(147)
spc: CCCOCC(149)
spc: CC([O])O(150)
spc: C[CH]C(O)CC(202)
The original model has 97 reactions that the tested model does not have. ❌
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: [CH2](3) + CC(38) <=> CCC(37) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(38) <=> CCC(37) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + C[CH2](6) <=> CCC(37) origin: R_Recombination
rxn: [H](8) + C[CH]C(32) <=> CCC(37) origin: R_Recombination
rxn: [H](8) + [CH2]CC(5) <=> CCC(37) origin: R_Recombination
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128) origin: 1,2_Insertion_carbene
rxn: [H](8) + C=COCCC(143) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond
rxn: [CH2]COCCC(144) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: CC[CH]OCC(145) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: C[CH]COCC(146) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: [CH2]CCOCC(147) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: oxygen(1) + CCC(37) <=> [O]O(13) + C[CH]C(32) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(32) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction
rxn: [O]O(13) + CCC(37) <=> OO(20) + C[CH]C(32) origin: H_Abstraction
rxn: C[CH]C(32) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]C(32) + CCC(CC)OO(21) <=> CCC(37) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(37) <=> C[CH]C(32) + CCC(37) origin: H_Abstraction
rxn: C[CH]C(32) + CCCOO(59) <=> CCCO[O](35) + CCC(37) origin: H_Abstraction
rxn: C[CH]C(32) + CCCC(C)OO(60) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC(37) + [CH2]CCCC(12) <=> C[CH]C(32) + pentane(2) origin: H_Abstraction
rxn: [OH](22) + CC=O(62) <=> O(40) + C=C[O](121) origin: H_Abstraction
rxn: [OH](22) + CC=O(62) <=> O(40) + C[C]=O(122) origin: H_Abstraction
rxn: [OH](22) + CC=O(62) <=> C[CH]OO(66) origin: R_Addition_MultipleBond
rxn: [OH](22) + CC=O(62) <=> CC([O])O(150) origin: R_Addition_MultipleBond
rxn: [OH](22) + CCC(37) <=> O(40) + C[CH]C(32) origin: H_Abstraction
rxn: C[CH]C(32) + CCCCCOO(91) <=> CCC(37) + CCCCCO[O](72) origin: H_Abstraction
rxn: C[CH]C(32) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation
rxn: C[CH]O(123) + CCO[O](36) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: CC[O](98) + CCO[O](36) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]OO(66) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: CC[O](98) + C[CH]OO(66) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]COO(63) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: CC[O](98) + [CH2]COO(63) <=> CC=O(62) + CCOO(73) origin: Disproportionation
rxn: CC=O(62) + CCCC(C)[O](65) <=> C=C[O](121) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=O(62) + CCCC(C)[O](65) <=> C[C]=O(122) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]C(32) + CCCC(C)O(108) <=> CCC(37) + CCCC(C)[O](65) origin: H_Abstraction
rxn: CCC(37) + CCCC(C)[O](65) <=> [CH2]CC(5) + CCCC(C)O(108) origin: H_Abstraction
rxn: C[CH]O(123) + C[CH]C(32) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]CC(5) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: CC[O](98) + C[CH]C(32) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: CC[O](98) + [CH2]CC(5) <=> CC=O(62) + CCC(37) origin: Disproportionation
rxn: C[CH]C(32) + CCCC(C)OO(60) <=> CCC(37) + C[CH]CC(C)OO(51) origin: H_Abstraction
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: CCC(37) + CC[CH]C(C)OO(49) <=> C[CH]C(32) + CCCC(C)OO(60) origin: H_Abstraction
rxn: C[CH]C(32) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC(37) + C[CH]C(CC)OO(29) <=> C[CH]C(32) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CCC(CC)OOO(115) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](18) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OOO(110) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)O[O](33) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOOO(116) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](72) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](92) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(44) + CC(O)CC(C)OO(173) origin: Peroxyl_Termination
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCCO(127) + CC(=O)CC(C)OO(162) origin: Peroxyl_Termination
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(179) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(181) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(183) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(184) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(185) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(188) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(163) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(164) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(193) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(194) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(84) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(196) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(197) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond
rxn: [OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(103) origin: R_Addition_MultipleBond
rxn: C[CH]OO(66) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(66) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(63) + C[CH]CCC(11) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(63) + CC[CH]CC(7) <=> CCOO(73) + CC=CCC(16) origin: Disproportionation
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> CC[C]1OC1C(179) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> CCC1O[C]1C(181) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> C[CH]C1OC1C(183) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]C1OC1CC(184) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](65) <=> [CH2]CC1OC1C(185) + 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(188) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(163) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCC(C)[O](65) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(164) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](65) <=> C[CH]C=CC(193) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](65) <=> [CH2]CC=CC(194) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](65) <=> [CH2]C=CCC(84) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=[C]CC(196) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65) origin: H_Abstraction
rxn: C[C]=CCC(197) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](65) origin: H_Abstraction
rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(32) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 10 reactions that the original model does not have. ❌
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(110) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(111) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]C(CC)OO(31) <=> CCCC(C)=O(48) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CCC=C(C)OO(116) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CC=CC(C)OO(117) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + CC[CH]C(C)OO(49) <=> CCCC(C)=O(48) + CCCC(C)OO(60) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> CC=CC(C)OO(117) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> C=CCC(C)OO(123) + CCCC(C)O(129) origin: Disproportionation
rxn: CCCC(C)[O](65) + C[CH]CC(C)OO(51) <=> CCCC(C)=O(48) + CCCC(C)OO(60) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](128) <=> C=CC(26) + CC(CC(C)OO)OO(132) origin: Disproportionation

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

The following observables did not match:

❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 1000 s
T0: 600 K
P0: 1 bar
Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1}

RMS_CSTR_liquid_oxidation Failed Observable Testing ❌

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 2693.36 MB
Current: Memory used: 2695.71 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:04
Current: Execution time (DD:HH:MM:SS): 00:00:03:02
Reference: Memory used: 3586.85 MB
Current: Memory used: 3607.80 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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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): 00:00:01:04
Current: Execution time (DD:HH:MM:SS): 00:00:01:06
Reference: Memory used: 2767.29 MB
Current: Memory used: 2774.31 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 Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
129.39 79.85 22.98 30.09 36.61 42.21 50.22 55.39 65.95
164.90 80.93 22.21 28.97 35.25 40.69 48.70 53.97 64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 4.24 4.69 5.05 5.33 5.79 6.14 6.78 7.23
k(T): -3.00 -0.74 0.70 1.71 3.07 3.97 5.33 6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.77 5.83 5.88 5.92 5.97 6.02 6.10 6.16
k(T): -7.44 -4.08 -2.05 -0.69 1.02 2.06 3.46 4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 4.06 4.76 5.18 5.46 5.81 6.02 6.30 6.44
k(T): -7.17 -3.66 -1.56 -0.16 1.60 2.65 4.05 4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.55 -1.90 -0.23 0.94 2.49 3.50 5.02 5.92
k(T): -30.48 -21.35 -15.79 -12.03 -7.23 -4.28 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -5.30 -2.46 -0.68 0.57 2.21 3.28 4.87 5.80
k(T): -31.23 -21.91 -16.23 -12.40 -7.51 -4.50 -0.31 1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -1.38 0.48 1.67 2.52 3.68 4.45 5.66 6.39
k(T): -27.24 -18.91 -13.84 -10.40 -6.02 -3.30 0.48 2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.49 0.99 1.87 2.46 3.19 3.64 4.23 4.52
k(T): -11.95 -7.61 -5.01 -3.27 -1.10 0.20 1.93 2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.66 0.85 1.76 2.37 3.13 3.58 4.19 4.49
k(T): -12.28 -7.86 -5.21 -3.44 -1.23 0.10 1.87 2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.51 -1.87 -0.20 0.96 2.51 3.52 5.03 5.92
k(T): -30.44 -21.32 -15.76 -12.01 -7.22 -4.26 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -6.18 -3.12 -1.20 0.13 1.88 3.01 4.70 5.67
k(T): -32.11 -22.57 -16.76 -12.84 -7.84 -4.76 -0.49 1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -8.04 -4.52 -2.32 -0.81 1.18 2.46 4.32 5.39
k(T): -33.97 -23.97 -17.88 -13.77 -8.54 -5.32 -0.86 1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -4.55 -1.90 -0.23 0.94 2.49 3.50 5.02 5.92
k(T): -30.48 -21.35 -15.79 -12.03 -7.23 -4.28 -0.16 2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.96 4.60 5.07 5.43 5.98 6.39 7.11 7.60
k(T): -19.49 -12.98 -9.00 -6.29 -2.81 -0.64 2.42 4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:07
Current: Execution time (DD:HH:MM:SS): 00:00:02:09
Reference: Memory used: 2908.09 MB
Current: Memory used: 2914.48 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](31) <=> [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](64) + CCCCC[O](128) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> 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](31) <=> 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](31) <=> [OH](22) + CC=O(72) origin: intra_H_migration
rxn: CCCCCO[O](103) + CCCCCO[O](103) <=> 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](64) + CCCCC[O](128) origin: Peroxyl_Disproportionation
tested:
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> 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

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](103) + CC(CC(C)OO)O[O](104) <=> 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): 00:00:01:24
Current: Execution time (DD:HH:MM:SS): 00:00:01:27
Reference: Memory used: 2896.61 MB
Current: Memory used: 2919.28 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 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
116.46 53.90 11.62 12.71 13.49 13.96 14.14 13.85 13.58
141.64 58.66 12.26 12.27 12.09 11.96 12.26 12.72 12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
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): -49.54 -33.65 -24.16 -17.85 -10.01 -5.35 0.80 3.82
k(T): -66.25 -46.19 -34.19 -26.21 -16.28 -10.36 -2.54 1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:23
Reference: Memory used: 2770.13 MB
Current: Memory used: 2794.73 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): 00:00:00:53
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 2862.06 MB
Current: Memory used: 2867.47 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: 2951.62 MB
Current: Memory used: 2984.42 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:21
Current: Execution time (DD:HH:MM:SS): 00:00:02:25
Reference: Memory used: 3430.65 MB
Current: Memory used: 3431.52 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): 00:00:05:52
Current: Execution time (DD:HH:MM:SS): 00:00:05:54
Reference: Memory used: 3388.21 MB
Current: Memory used: 3374.98 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 233 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](36) <=> [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](36) <=> C[CH]OO(62) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](36) <=> [OH](21) + CC=O(61) origin: intra_H_migration

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2692.80 MB
Current: Memory used: 2714.63 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:00
Current: Execution time (DD:HH:MM:SS): 00:00:03:04
Reference: Memory used: 3585.11 MB
Current: Memory used: 3615.56 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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@jonwzheng