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fixed irreversible reactions from table 2 of Konnov 2015, X2 and X3 #670

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fixed irreversible reactions from table 2 of Konnov 2015, X2 and X3 #670

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NellyMitnik
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fixed reactions X2 and X3 are irreversible in table 2

@NellyMitnik NellyMitnik requested a review from alongd November 21, 2024 14:13
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Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05
Current: Execution time (DD:HH:MM:SS): 00:00:01:05
Reference: Memory used: 2780.79 MB
Current: Memory used: 2758.98 MB

aromatics Passed Core Comparison ✅

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

aromatics Passed Edge Comparison ✅

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

Observables Test Case: Aromatics Comparison

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

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:09
Current: Execution time (DD:HH:MM:SS): 00:00:02:10
Reference: Memory used: 2896.44 MB
Current: Memory used: 2886.14 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 215 reactions.
Test model has 216 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) origin: intra_H_migration

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 202 species. ✅
Original model has 1613 reactions.
Test model has 1618 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 6 reactions that the original model does not have. ❌
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) origin: intra_H_migration
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(36) + CC[CH]CCOO(122) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(36) + CCC[CH]COO(121) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(36) + C[CH]CCCOO(123) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCOO(105) <=> CCCOO(36) + CCCC[CH]OO(135) origin: H_Abstraction
rxn: CCCOO(36) + [CH2]CCCCOO(124) <=> [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): 00:00:01:26
Current: Execution time (DD:HH:MM:SS): 00:00:01:26
Reference: Memory used: 2886.06 MB
Current: Memory used: 2900.94 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): 00:00:02:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:24
Reference: Memory used: 2760.61 MB
Current: Memory used: 2759.25 MB

oxidation Passed Core Comparison ✅

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

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

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

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:53
Reference: Memory used: 2861.18 MB
Current: Memory used: 2858.40 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

Observables Test Case: SO2 Comparison

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

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 2990.49 MB
Current: Memory used: 2961.20 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:24
Reference: Memory used: 3478.81 MB
Current: Memory used: 3479.86 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): 00:00:05:28
Current: Execution time (DD:HH:MM:SS): 00:00:05:59
Reference: Memory used: 3426.12 MB
Current: Memory used: 3404.06 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 37 species. ❌
Original model has 181 reactions.
Test model has 232 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: CH2
The tested model has 3 species that the original model does not have. ❌
spc: CC=CCC(16)
spc: CCC1OC1C(154)
spc: CC(CC(C)OO)OO(171)
The original model has 6 reactions that the tested model does not have. ❌
rxn: [CH2](3) + C[CH2](6) <=> [CH2]CC(5) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCO[O](34) <=> CCCO[O](36) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCO[O](34) <=> CCCO[O](36) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(73) <=> CCCOO(59) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(73) <=> CCCOO(59) origin: 1,2_Insertion_carbene
rxn: CCO[O](34) <=> [OH](21) + CC=O(62) origin: intra_H_migration
The tested model has 57 reactions that the original model does not have. ❌
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCC(CC)O[O](18) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](148) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CCCCCO[O](69) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCCCOO(89) origin: H_Abstraction
rxn: CCCO[O](35) + CC(CC(C)OO)OO(171) <=> CCCOO(59) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: OO(20) + CC(CC(C)OO)O[O](148) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(38) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16) origin: Disproportionation
rxn: CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](69) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](69) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(50) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(31) origin: R_Addition_MultipleBond
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(50) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(50) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]C(C)OO(50) <=> [OH](22) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(31) <=> [OH](22) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: CCCC(C)OO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](61) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCOO(71) <=> [OH](22) + O(40) + CCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](34) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [OH](22) + 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 1100 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 2 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> [OH](21) + CC=O(62) origin: intra_H_migration
rxn: CCCO[O](36) <=> [OH](21) + CCC=O(44) origin: intra_H_migration
The tested model has 410 reactions that the original model does not have. ❌
rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: CCCC(C)OO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](61) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCOO(71) <=> [OH](22) + O(40) + CCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](34) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](34) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [OH](22) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](35) <=> CC[CH]OO(45) origin: intra_H_migration
rxn: CCO[O](34) <=> C[CH]OO(62) origin: intra_H_migration
rxn: [CH2](3) + CC(CCOO)OO(174) <=> CC(CC(C)OO)OO(171) origin: 1,2_Insertion_carbene
rxn: [OH](22) + CC([O])CC(C)OO(172) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + CC(CC(C)OO)O[O](148) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: C[CH]OO(62) + [CH2]C(C)OO(65) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [CH3](10) + CC(C[CH]OO)OO(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(167) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(168) <=> CC(CC(C)OO)OO(171) origin: R_Recombination
rxn: [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(82) <=> 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(86) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]C(187) + CCC=O(128) <=> 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(167) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(168) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [O]O(13) + 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(82) <=> 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: 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(167) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: 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(82) + 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[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(167) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: 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(82) + 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: [O]O(13) + [CH2]CC(5) <=> OO(20) + C=CC(26) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](35) <=> oxygen(1) + [OH](22) + CCC[O](96) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCCO[O](35) <=> oxygen(1) + O(40) + CCC=O(128) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCO[O](35) <=> CCCOOOO(199) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> OO(20) + CC=CC(C)OO(139) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> 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(167) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: OO(20) + [CH2]C(CC(C)OO)OO(168) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: 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(82) <=> [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: [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(167) origin: H_Abstraction
rxn: CCC(38) + [CH2]C(CC(C)OO)OO(168) <=> [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(82) 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) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(181) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: [CH2]C=CCC(82) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction
rxn: CCC(CC)OO(21) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](18) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(21) + 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(46) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(32) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation
rxn: C[C](CC(C)OO)OO(176) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> 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(58) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C=CCC(82) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](96) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation
rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(128) + 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(166) origin: Peroxyl_Termination
rxn: CCCOO(59) + C[C](CC(C)OO)OO(176) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + CC([CH]C(C)OO)OO(167) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C(CC(C)OO)OO(168) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CCCO[O](35) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(181) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC=CC(182) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C=CCC(82) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + CC=[C]CC(184) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + C[C]=CCC(185) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + CC[C]1OC1C(192) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(59) + CCC1O[C]1C(194) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(59) + C[CH]C1OC1C(196) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C1OC1CC(197) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC1OC1C(198) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCC(C)OO(58) + 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(64) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(51) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CCC)OO(51) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(58) 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(167) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=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(82) + 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: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(176) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(167) origin: H_Abstraction
rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(168) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(181) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(182) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(82) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(184) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(185) origin: H_Abstraction
rxn: [OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond
rxn: [OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(102) origin: R_Addition_MultipleBond
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(192) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(194) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(196) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(197) origin: H_Abstraction
rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(198) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(176) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CCCCCO[O](69) <=> C[CH]C=CC(181) + CCCCCOO(89) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](69) origin: H_Abstraction
rxn: [CH2]C=CCC(82) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](69) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](69) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](69) origin: H_Abstraction
rxn: CC[C]1OC1C(192) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction
rxn: CCC1O[C]1C(194) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) 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(167) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(168) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(176) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(167) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(168) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C=CC[CH]C(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(85) + 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(82) + [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(82) + 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: CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](69) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCC[O](90) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CCC(11) + CC[CH]CCOO(75) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CCOO(75) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(74) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[CH]COO(74) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(76) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(76) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(77) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCCOO(77) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation
rxn: OO(20) + CCOO(71) <=> [O]O(13) + O(40) + CC[O](95) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(62) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(68) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation
rxn: CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](35) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](96) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]COO(54) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(54) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(45) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(45) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(55) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(55) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: O(40) + CC=CCC(16) <=> CCCC(C)O(107) origin: 1,3_Insertion_ROR
rxn: O(40) + CC=CCC(16) <=> CCC(O)CC(42) origin: 1,3_Insertion_ROR
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(168) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> C[CH]C=CC(181) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]CC=CC(182) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]C=CCC(82) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> CC[C]1OC1C(192) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> CCC1O[C]1C(194) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> C[CH]C1OC1C(196) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(197) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(198) + CCCC(C)O(107) origin: H_Abstraction
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: C[CH]O(122) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + C[C](CC(C)OO)OO(176) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + CC([CH]C(C)OO)OO(167) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](95) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](95) + C[C](CC(C)OO)OO(176) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](95) + CC([CH]C(C)OO)OO(167) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[O](95) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C=C[O](120) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C=C[O](120) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(121) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(121) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]C=CC(181) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC=CC(182) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C=CCC(82) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + CC=[C]CC(184) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + C[C]=CCC(185) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](95) + C[CH]C=CC(181) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](95) + [CH2]CC=CC(182) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](95) + [CH2]C=CCC(82) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](95) + CC=[C]CC(184) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](95) + C[C]=CCC(185) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + CC[C]1OC1C(192) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(122) + CCC1O[C]1C(194) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]C1OC1C(196) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C1OC1CC(197) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC1OC1C(198) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](95) + CC[C]1OC1C(192) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](95) + CCC1O[C]1C(194) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](95) + C[CH]C1OC1C(196) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](95) + [CH2]C1OC1CC(197) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](95) + [CH2]CC1OC1C(198) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C(28) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(28) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(52) <=> C[CH]C=CC(181) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(52) <=> [CH2]C=CCC(82) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(52) <=> CC[C]1OC1C(192) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(52) <=> CCC1O[C]1C(194) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction
rxn: CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(50) <=> C[CH]C=CC(181) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(50) <=> [CH2]C=CCC(82) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(50) <=> CC[C]1OC1C(192) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(50) <=> CCC1O[C]1C(194) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(167) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(31) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(31) <=> C[CH]C=CC(181) + CCC(CC)OO(21) origin: H_Abstraction
rxn: [CH2]CC=CC(182) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(31) <=> [CH2]C=CCC(82) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CC=[C]CC(184) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: C[C]=CCC(185) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(31) <=> CC[C]1OC1C(192) + CCC(CC)OO(21) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(31) <=> CCC1O[C]1C(194) + CCC(CC)OO(21) origin: H_Abstraction
rxn: C[CH]C1OC1C(196) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: [CH2]C1OC1CC(197) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: [CH2]CC1OC1C(198) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(31) 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(167) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(168) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=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(82) + 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: 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(167) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([CH]C(C)OO)OO(167) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]C=CC(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(82) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(82) + 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](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](69) origin: Peroxyl_Disproportionation
rxn: OO(20) + OOO(113) <=> [O]O(13) + [O]O(13) + O(40) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition

Non-identical kinetics! ❌
original:
rxn: CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](92) + CCCC(C)[O](65) origin: Peroxyl_Disproportionation
tested:
rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](96) + CCCC(C)[O](61) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 7.83 7.49 7.23 7.02 6.68 6.42 5.95 5.61
k(T): 3.69 4.39 4.82 5.10 5.45 5.66 5.94 6.08

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=(3.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

Observables Test Case: 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 ❌

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Regression Testing Results

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): 00:00:01:07
Reference: Memory used: 2772.84 MB
Current: Memory used: 2772.57 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): 00:00:02:17
Current: Execution time (DD:HH:MM:SS): 00:00:02:21
Reference: Memory used: 2902.63 MB
Current: Memory used: 2903.83 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1593 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 5 reactions that the original model does not have. ❌
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(101) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](36) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](36) + CCCCCO[O](37) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.54 4.28 4.73 5.02 5.39 5.62 5.91 6.06
k(T): 7.83 7.49 7.23 7.02 6.68 6.42 5.95 5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Observables Test Case: liquid_oxidation Comparison

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

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:26
Current: Execution time (DD:HH:MM:SS): 00:00:01:26
Reference: Memory used: 2891.81 MB
Current: Memory used: 2894.36 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): 00:00:02:29
Current: Execution time (DD:HH:MM:SS): 00:00:02:29
Reference: Memory used: 2759.47 MB
Current: Memory used: 2749.39 MB

oxidation Passed Core Comparison ✅

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

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

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

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 2867.78 MB
Current: Memory used: 2859.60 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

Observables Test Case: SO2 Comparison

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

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 2951.82 MB
Current: Memory used: 2943.83 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:02:25
Reference: Memory used: 3466.06 MB
Current: Memory used: 3479.86 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

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

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:15
Current: Execution time (DD:HH:MM:SS): 00:00:06:10
Reference: Memory used: 3449.87 MB
Current: Memory used: 3464.27 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 202 reactions.
Test model has 202 reactions. ✅

RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅

Original model has 248 species.
Test model has 248 species. ✅
Original model has 2057 reactions.
Test model has 2057 reactions. ✅

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

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

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

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@NellyMitnik