Isomorphism Improvements by mjohnson541 · Pull Request #2998 · ReactionMechanismGenerator/RMG-Py

mjohnson541 · 2026-08-19T22:42:33Z

(1) This adds a number of isomorphism features:
(a) check_labels option requires labels to match for atoms to match in isomorphism (this can be dramtically faster than initial map generation when labels are non-unique)
(b) intersection isomorphism functions which search for isomorphisms that could be valid (as opposed to strict subgraph isomorphism)
(and associated tests)
(c) incomplete isomorphism functions that search for the largest possible isomorphism between two structures even when a complete one is not possible

(2) Some fixes related to the Ncoord property

(3) This adds atomtypes for surface elements (which will enable us to integrate general adsorption energy predictors)

(4) Adding Ca, Cs and Cd creates name collisions so this renames Ca => Car, Cs => Css, Cd => Cdb across RMG-Py and in the connected RMG-database PR ReactionMechanismGenerator/RMG-database#744

(5) optimizing get_relevant_cycles and related functions

github-actions · 2026-08-22T01:21:58Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:57
Reference: Memory used: 824.04 MB
Current: Memory used: 825.50 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: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,4-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:48
Current: Execution time (DD:HH:MM:SS): 00:00:01:58
Reference: Memory used: 904.30 MB
Current: Memory used: 906.74 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1591 reactions.
Test model has 1591 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 2 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 907.97 MB
Current: Memory used: 909.49 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 Passed Edge Comparison ✅

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

✅ 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): 00:00:01:33
Current: Execution time (DD:HH:MM:SS): 00:00:01:41
Reference: Memory used: 793.80 MB
Current: Memory used: 790.75 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 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 907.16 MB
Current: Memory used: 906.85 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:23
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 968.81 MB
Current: Memory used: 958.82 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): 00:00:02:53
Current: Execution time (DD:HH:MM:SS): 00:00:02:24
Reference: Memory used: 2673.91 MB
Current: Memory used: 2511.52 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. ✅

✅ 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): 00:00:09:04
Current: Execution time (DD:HH:MM:SS): 00:00:27:18
Reference: Memory used: 2763.48 MB
Current: Memory used: 3613.41 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 133 reactions.
Test model has 164 reactions. ❌
The original model has 4 species that the tested model does not have. ❌
spc: CC[CH]CCOO(64)
spc: [CH2]CCCCOO(66)
spc: CC1CC(C)O1(87)
spc: C=CCC(C)OO(89)
The tested model has 4 species that the original model does not have. ❌
spc: CH3
spc: CC=O(87)
spc: CCCC=O(88)
spc: [CH2]CCC(C)O(93)
The original model has 10 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(34) <=> [OH](25) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
The tested model has 41 reactions that the original model does not have. ❌
rxn: [OH](24) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 90 species.
Test model has 107 species. ❌
Original model has 327 reactions.
Test model has 545 reactions. ❌
The tested model has 17 species that the original model does not have. ❌
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The tested model has 218 reactions that the original model does not have. ❌
rxn: [OH](24) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CH2(S)(3) + CCCC[O](85) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCC(C)=O(34) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](44) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: oxygen(1) + CCCC(C)[O](44) <=> [O]O(13) + CCCC(C)=O(34) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](44) <=> CCCC(C)OO[O](49) origin: R_Recombination
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + H2O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(73) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + CC[C](CC)OO(52) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(31) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CCC[C](C)OO(58) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CC[CH]C(C)OO(35) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + [CH2]C(CCC)OO(36) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + [CH2]CCC(C)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(35) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> [CH2]C(CCC)OO(36) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> [CH2]CCC(C)OO(38) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: H2O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: H2O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CCC[CH]COO(73) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](44) <=> H2O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(47) <=> H2O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(47) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> H2O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> H2O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> H2O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:31
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 753.20 MB
Current: Memory used: 754.28 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. ✅

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:17
Current: Execution time (DD:HH:MM:SS): 00:00:02:45
Reference: Memory used: 2677.50 MB
Current: Memory used: 2581.39 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 912.83 MB
Current: Memory used: 911.25 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

github-actions · 2026-08-22T06:07:46Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 824.04 MB
Current: Memory used: 823.66 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentane) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,4-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: [CH]1C2C=CC13C=CC23
tested: [CH]1C2C=CC13C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
174.31	74.05	26.66	34.03	40.90	47.10	57.16	64.03	72.57
172.50	80.61	27.59	35.91	43.44	49.89	59.09	64.21	71.65

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s1_4_5_diene_1_6) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(Cyclohexene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)

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

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

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

Non-identical thermo! ❌
original: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
144.26	70.81	25.26	32.45	39.06	44.87	53.78	59.67	69.60
200.28	76.10	25.91	33.35	40.28	46.48	56.24	62.60	71.29

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + Estimated bicyclic component: polycyclic(s2_4_6_ane) - ring(Cyclohexane) - ring(Cyclobutane) + ring(Cyclohexene) + ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_diene_1_5) + polycyclic(s3_4_6_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclohexene) + radical(cyclobutane)

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-50.88	-34.04	-23.95	-17.24	-8.88	-3.88	2.75	6.03
k(T):	-49.69	-33.15	-23.24	-16.65	-8.43	-3.52	2.99	6.21

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(93.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(91.423,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-25.05	-14.47	-8.15	-3.94	1.29	4.42	8.54	10.57
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(58.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

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

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

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

Non-identical kinetics! ❌
original:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18
k(T):	8.61	7.96	7.58	7.33	7.04	6.87	6.67	6.59

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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

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

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

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

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

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

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

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

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:48
Current: Execution time (DD:HH:MM:SS): 00:00:02:02
Reference: Memory used: 904.30 MB
Current: Memory used: 907.78 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1591 reactions.
Test model has 1588 reactions. ❌
The original model has 5 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) 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(95) + 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(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination
The tested model has 2 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(63) origin: intra_H_migration

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

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	8.02	7.64	7.35	7.11	6.75	6.48	5.99	5.64
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(-0.265,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
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 in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 907.97 MB
Current: Memory used: 912.12 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 Passed Edge Comparison ✅

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

✅ 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): 00:00:01:33
Current: Execution time (DD:HH:MM:SS): 00:00:01:40
Reference: Memory used: 793.80 MB
Current: Memory used: 789.66 MB

oxidation Passed Core Comparison ✅

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

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 907.16 MB
Current: Memory used: 907.60 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:23
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 968.81 MB
Current: Memory used: 967.36 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): 00:00:02:53
Current: Execution time (DD:HH:MM:SS): 00:00:02:17
Reference: Memory used: 2673.91 MB
Current: Memory used: 2470.07 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. ✅

✅ 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): 00:00:09:04
Current: Execution time (DD:HH:MM:SS): 00:00:34:31
Reference: Memory used: 2763.48 MB
Current: Memory used: 2603.41 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 133 reactions.
Test model has 181 reactions. ❌
The original model has 5 species that the tested model does not have. ❌
spc: CCH2
spc: CC[CH]CCOO(64)
spc: [CH2]CCCCOO(66)
spc: CC1CC(C)O1(87)
spc: C=CCC(C)OO(89)
The tested model has 5 species that the original model does not have. ❌
spc: CH3
spc: CCCC(C)O(46)
spc: CC=O(93)
spc: CCCC=O(94)
spc: [CH2]CCC(C)O(99)
The original model has 11 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(34) <=> [OH](25) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
The tested model has 59 reactions that the original model does not have. ❌
rxn: [OH](26) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(25) <=> H2O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(24) <=> H2O(42) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(25) <=> H2O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](26) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](26) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: H2O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](26) + CCCC(C)O(46) <=> H2O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [OH](26) + CCC(CC)OO(24) <=> H2O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](26) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 90 species.
Test model has 109 species. ❌
Original model has 327 reactions.
Test model has 547 reactions. ❌
The tested model has 19 species that the original model does not have. ❌
spc: CCC(CC)OOOO
spc: CCCCCOOOO
spc: CCCCO
spc: CCC(C)O
spc: CC=O(93)
spc: CCCC=O(94)
spc: CCCCO(95)
spc: CC[CH]C(C)O(96)
spc: [CH2]C(O)CCC(97)
spc: C[CH]CC(C)O(98)
spc: [CH2]CCC(C)O(99)
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The tested model has 220 reactions that the original model does not have. ❌
rxn: [OH](26) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(25) <=> H2O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(24) <=> H2O(42) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(25) <=> H2O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](26) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](26) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: H2O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](26) + CCCC(C)O(46) <=> H2O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [OH](26) + CCC(CC)OO(24) <=> H2O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](26) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: oxygen(1) + CCC(CC)O[O](20) <=> CCC(CC)OOO[O](40) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: CH2(S)(3) + CCCC[O](91) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCC(C)=O(31) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> CCC[C](C)O(95) origin: intra_H_migration
rxn: CC[CH]C(C)O(96) <=> CCCC(C)[O](41) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> [CH2]C(O)CCC(97) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> C[CH]CC(C)O(98) origin: intra_H_migration
rxn: oxygen(1) + CCCC(C)[O](41) <=> [O]O(13) + CCCC(C)=O(31) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](41) <=> CCCC(C)OO[O](48) origin: R_Recombination
rxn: C=CCCC(18) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(18) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + H2O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(63) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCC(C)OO(25) <=> C=CCCC(18) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)O[O](21) <=> [CH2]C=CCC(71) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(25) <=> C=CCCC(18) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(25) <=> C=CCCC(18) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(25) <=> C=CCCC(18) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)O[O](21) <=> CCCC(C)=O(31) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=CCCC(18) + CCC(CC)O[O](20) <=> [CH2]C=CCC(71) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)O[O](20) <=> CCCC(C)=O(31) + CCC(CC)OO(24) origin: Disproportionation
rxn: [OH](26) + CCCC(C)OO(25) <=> H2O(42) + CCC[C](C)OO(54) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(25) <=> H2O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(25) <=> H2O(42) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(25) <=> H2O(42) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(25) <=> CCC[C](C)OO(54) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> CCC[C](C)OO(54) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> [CH2]C(CCC)OO(33) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> [CH2]CCC(C)OO(35) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [OH](26) + CCC(CC)OO(24) <=> H2O(42) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(24) <=> H2O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(24) <=> CC[C](CC)OO(59) + CCCC(C)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CC[C](CC)OO(59) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(103) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(18) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](26) + C=CCCC(18) <=> H2O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(18) <=> H2O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(18) <=> H2O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(18) <=> H2O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(18) <=> H2O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(18) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond
rxn: [OH](26) + C=CCCC(18) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)[O](41) <=> H2O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: H2O(42) + C=CCCC(18) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: C=CC[CH]C(69) + CCCC(C)OO(25) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(25) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(25) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(25) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> [CH2]CCCCOO(66) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(25) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(24) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(25) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCC(C)OOO(102) <=> H2O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(25) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(25) + CCCCCOOO(108) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOOO(108) <=> H2O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> H2O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:31
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 753.20 MB
Current: Memory used: 753.37 MB

fragment Passed Core Comparison ✅

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

fragment Passed Edge Comparison ✅

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

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:17
Current: Execution time (DD:HH:MM:SS): 00:00:02:48
Reference: Memory used: 2677.50 MB
Current: Memory used: 2618.80 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 912.83 MB
Current: Memory used: 911.60 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

github-actions · 2026-08-24T21:08:21Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:52
Current: Execution time (DD:HH:MM:SS): 00:00:01:05
Reference: Memory used: 823.24 MB
Current: Memory used: 824.72 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentane) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(Cyclohexene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)

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

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	8.61	7.96	7.58	7.33	7.04	6.87	6.67	6.59
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=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. 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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: CH2CHCHCH(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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:53
Current: Execution time (DD:HH:MM:SS): 00:00:01:57
Reference: Memory used: 904.61 MB
Current: Memory used: 905.15 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> [OH](22) + CCCC(C)=O(29) origin: intra_H_migration
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration
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 7 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(48) origin: intra_H_migration
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(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 909.62 MB
Current: Memory used: 908.80 MB

nitrogen Passed Core Comparison ✅

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

nitrogen Failed Edge Comparison ❌

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: 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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-edge stable_regression_results/nitrogen/chemkin/chem_edge_annotated.inp stable_regression_results/nitrogen/chemkin/species_edge_dictionary.txt test/regression/nitrogen/chemkin/chem_edge_annotated.inp test/regression/nitrogen/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:34
Current: Execution time (DD:HH:MM:SS): 00:00:01:39
Reference: Memory used: 791.90 MB
Current: Memory used: 789.61 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 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:37
Current: Execution time (DD:HH:MM:SS): 00:00:00:42
Reference: Memory used: 907.87 MB
Current: Memory used: 907.40 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:23
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 967.54 MB
Current: Memory used: 964.31 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): 00:00:02:56
Current: Execution time (DD:HH:MM:SS): 00:00:02:59
Reference: Memory used: 2615.25 MB
Current: Memory used: 2533.84 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. ✅

✅ 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): 00:00:14:29
Current: Execution time (DD:HH:MM:SS): 00:00:14:50
Reference: Memory used: 2860.23 MB
Current: Memory used: 3557.01 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 189 reactions.
Test model has 144 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: CC1CC(C)O1(96)
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CCC(C)O(93)
The original model has 46 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: oxygen(1) + H2O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) <=> [OH](24) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 99 species. ❌
Original model has 545 reactions.
Test model has 375 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 170 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: oxygen(1) + H2O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[C](C)OO(58) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: H(8) + [OH](24) <=> H2O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + H2O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[C](CC)OO(53) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(53) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: H2O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: H2O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](44) <=> H2O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(47) <=> H2O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> H2O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> H2O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> H2O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:31
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 753.67 MB
Current: Memory used: 753.50 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. ✅

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:26
Current: Execution time (DD:HH:MM:SS): 00:00:03:31
Reference: Memory used: 2737.40 MB
Current: Memory used: 2731.70 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:36
Reference: Memory used: 910.52 MB
Current: Memory used: 910.79 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

github-actions · 2026-08-26T21:46:25Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:52
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 824.22 MB
Current: Memory used: 824.82 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentane) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,4-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(Cyclohexene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

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

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
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(1,4-Cyclohexadiene) + ring(124cyclohexatriene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	8.61	7.96	7.58	7.33	7.04	6.87	6.67	6.59
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=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. 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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: CH2CHCHCH(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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:50
Current: Execution time (DD:HH:MM:SS): 00:00:02:00
Reference: Memory used: 904.90 MB
Current: Memory used: 905.76 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1588 reactions. ✅
The original model has 2 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(63) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:59
Current: Execution time (DD:HH:MM:SS): 00:00:00:57
Reference: Memory used: 909.48 MB
Current: Memory used: 914.53 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

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-core stable_regression_results/nitrogen/chemkin/chem_annotated.inp stable_regression_results/nitrogen/chemkin/species_dictionary.txt test/regression/nitrogen/chemkin/chem_annotated.inp test/regression/nitrogen/chemkin/species_dictionary.txt` failed. (See above for error)

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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-edge stable_regression_results/nitrogen/chemkin/chem_edge_annotated.inp stable_regression_results/nitrogen/chemkin/species_edge_dictionary.txt test/regression/nitrogen/chemkin/chem_edge_annotated.inp test/regression/nitrogen/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:32
Current: Execution time (DD:HH:MM:SS): 00:00:01:32
Reference: Memory used: 792.01 MB
Current: Memory used: 791.66 MB

oxidation Passed Core Comparison ✅

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

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 905.67 MB
Current: Memory used: 904.22 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:23
Current: Execution time (DD:HH:MM:SS): 00:00:00:23
Reference: Memory used: 965.87 MB
Current: Memory used: 963.98 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): 00:00:03:02
Current: Execution time (DD:HH:MM:SS): 00:00:02:20
Reference: Memory used: 2486.75 MB
Current: Memory used: 2445.73 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. ✅

✅ 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): 00:00:16:04
Current: Execution time (DD:HH:MM:SS): 00:00:24:37
Reference: Memory used: 3381.62 MB
Current: Memory used: 3612.84 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 145 reactions.
Test model has 131 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CC[CH]CCOO(64)
spc: [CH2]CCCCOO(66)
The tested model has 2 species that the original model does not have. ❌
spc: CH3
spc: CCCC=O(88)
The original model has 15 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
The tested model has 1 reactions that the original model does not have. ❌
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 99 species.
Test model has 99 species. ✅
Original model has 380 reactions.
Test model has 375 reactions. ❌
The original model has 5 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC[C](C)OO(55) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:33
Current: Execution time (DD:HH:MM:SS): 00:00:00:36
Reference: Memory used: 753.14 MB
Current: Memory used: 753.73 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. ✅

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:20
Current: Execution time (DD:HH:MM:SS): 00:00:02:48
Reference: Memory used: 2689.07 MB
Current: Memory used: 2614.90 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 912.64 MB
Current: Memory used: 914.28 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

these check if atoms/edges could possibly match

…ctions to graph and group

This adds most elements from the periodic table to RMG as potential surface elements In particular this results in name collisions with carbon atomtypes and renames: Ca => Car Cs => Css Cd => Cdb

github-actions · 2026-09-06T10:04:40Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:53
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 811.68 MB
Current: Memory used: 810.53 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: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,4-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:52
Current: Execution time (DD:HH:MM:SS): 00:00:01:51
Reference: Memory used: 895.56 MB
Current: Memory used: 894.76 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1588 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 2 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:59
Current: Execution time (DD:HH:MM:SS): 00:00:00:58
Reference: Memory used: 893.65 MB
Current: Memory used: 897.27 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

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-core stable_regression_results/nitrogen/chemkin/chem_annotated.inp stable_regression_results/nitrogen/chemkin/species_dictionary.txt test/regression/nitrogen/chemkin/chem_annotated.inp test/regression/nitrogen/chemkin/species_dictionary.txt` failed. (See above for error)

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌
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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-edge stable_regression_results/nitrogen/chemkin/chem_edge_annotated.inp stable_regression_results/nitrogen/chemkin/species_edge_dictionary.txt test/regression/nitrogen/chemkin/chem_edge_annotated.inp test/regression/nitrogen/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:36
Current: Execution time (DD:HH:MM:SS): 00:00:01:34
Reference: Memory used: 780.72 MB
Current: Memory used: 779.35 MB

oxidation Passed Core Comparison ✅

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

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 895.09 MB
Current: Memory used: 898.16 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:23
Reference: Memory used: 930.58 MB
Current: Memory used: 945.08 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:26
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 2387.41 MB
Current: Memory used: 2417.07 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. ✅

✅ 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): 00:00:16:23
Current: Execution time (DD:HH:MM:SS): 00:00:09:01
Reference: Memory used: 2825.00 MB
Current: Memory used: 2692.14 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 132 reactions.
Test model has 117 reactions. ❌
The original model has 5 species that the tested model does not have. ❌
spc: CH3
spc: C=CC(19)
spc: C[CH]C(CC)OO(31)
spc: CC[CH]C(C)OO(35)
spc: [CH2]C(CCC)OO(36)
The tested model has 5 species that the original model does not have. ❌
spc: CCCCCO
spc: CC1CC(C)O1(87)
spc: CC=CC(C)OO(88)
spc: C=CCC(C)OO(89)
spc: CC(CC(C)OO)OO
The original model has 36 reactions that the tested model does not have. ❌
rxn: CCCC(C)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) <=> CCC(CC)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(26) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(26) <=> C[CH]C(CC)OO(31) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: CC[CH]C(C)OO(35) <=> CCCC(C)O[O](22) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(35) <=> oxygen(1) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + CC[CH]C(C)OO(35) <=> [O]O(13) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(27) <=> CC[CH]C(C)OO(35) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(35) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(35) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(19) origin: R_Addition_MultipleBond
rxn: CCCC(C)O[O](22) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C(CCC)OO(36) <=> oxygen(1) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CCC)OO(36) <=> [O]O(13) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(18) <=> [CH2]C(CCC)OO(36) origin: R_Addition_MultipleBond
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(36) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(36) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
The tested model has 21 reactions that the original model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](24) + [OH](24) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + H2O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(27) <=> [OH](24) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [OH](24) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](91) origin: R_Recombination
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> H2O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [O]O(13) + H2O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> H2O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + H2O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) <=> [OH](24) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 77 species.
Test model has 90 species. ❌
Original model has 260 reactions.
Test model has 284 reactions. ❌
The tested model has 13 species that the original model does not have. ❌
spc: CCCCCO
spc: [CH2]COO(80)
spc: [CH2]CCOO(81)
spc: [CH2]OO(82)
spc: [CH2]CCCOO(83)
spc: CCCC[CH]OO(84)
spc: C[CH]CCOO(85)
spc: [CH2]C(C)C(C)OO(86)
spc: CC1CC(C)O1(87)
spc: CC=CC(C)OO(88)
spc: C=CCC(C)OO(89)
spc: CC([O])CC(C)O(90)
spc: CC(CC(C)OO)OO
The original model has 23 reactions that the tested model does not have. ❌
rxn: CCCC(C)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(18) <=> [CH2]C(CCC)OO(36) origin: R_Addition_MultipleBond
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + C=CC[CH]C(64) <=> [O]O(13) + C=CCCC(18) origin: H_Abstraction
rxn: OO(23) + [CH2]C=CCC(66) <=> [O]O(13) + C=CCCC(18) origin: H_Abstraction
rxn: OO(23) + [CH2]CCC=C(67) <=> [O]O(13) + C=CCCC(18) origin: H_Abstraction
rxn: OO(23) + C=[C]CCC(68) <=> [O]O(13) + C=CCCC(18) origin: H_Abstraction
rxn: OO(23) + [CH]=CCCC(69) <=> [O]O(13) + C=CCCC(18) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(18) <=> CCC[CH]COO(73) origin: R_Addition_MultipleBond
rxn: CCC[C](C)OO(54) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C=CC[CH]C(64) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=CC[CH]C(64) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH2]C=CCC(66) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH2]C=CCC(66) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH2]CCC=C(67) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH2]CCC=C(67) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=[C]CCC(68) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=[C]CCC(68) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH]=CCCC(69) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: [CH]=CCCC(69) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
The tested model has 47 reactions that the original model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](24) + [OH](24) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + H2O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(27) <=> [OH](24) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [OH](24) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](91) origin: R_Recombination
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> H2O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [O]O(13) + H2O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> H2O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + H2O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) <=> [OH](24) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: CH2(S)(3) + CCCCOO(54) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCCCOO(54) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination
rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CC[CH]CCOO(64) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CCC[CH]COO(63) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + C[CH]CCCOO(65) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + [CH2]CCCCOO(66) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + [OH](24) <=> H2O(42) origin: R_Recombination
rxn: H(8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: CH2(S)(3) + C[CH]CCOO(85) <=> C[CH]CC(C)OO(37) origin: 1,2_Insertion_carbene
rxn: [CH2]C(C)C(C)OO(86) <=> C[CH]CC(C)OO(37) origin: 1,2_shiftC
rxn: H(8) + CC=CC(C)OO(88) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: H(8) + C=CCC(C)OO(89) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH]OO(55) + C=CC(18) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(35) <=> C[CH]CC(C)OO(37) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(38) <=> C[CH]CC(C)OO(37) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> CCC[C](C)OO(57) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> CC([O])CC(C)O(90) origin: intra_OH_migration
rxn: [O]O(13) + CCC[CH]COO(63) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 741.55 MB
Current: Memory used: 741.14 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. ✅

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:49
Current: Execution time (DD:HH:MM:SS): 00:00:02:51
Reference: Memory used: 2635.33 MB
Current: Memory used: 2645.79 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:31
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 900.71 MB
Current: Memory used: 899.51 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

github-actions · 2026-09-06T18:56:57Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 811.49 MB
Current: Memory used: 811.07 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: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,4-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(Cyclopropane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)

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

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

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

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

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

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

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

Non-identical kinetics! ❌
original:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18
k(T):	8.61	7.96	7.58	7.33	7.04	6.87	6.67	6.59

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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

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

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

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

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

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

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

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

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:48
Current: Execution time (DD:HH:MM:SS): 00:00:01:54
Reference: Memory used: 893.96 MB
Current: Memory used: 896.34 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The tested model has 3 reactions that the original model does not have. ❌
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(95) + 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:57
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 897.13 MB
Current: Memory used: 894.94 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

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-core stable_regression_results/nitrogen/chemkin/chem_annotated.inp stable_regression_results/nitrogen/chemkin/species_dictionary.txt test/regression/nitrogen/chemkin/chem_annotated.inp test/regression/nitrogen/chemkin/species_dictionary.txt` failed. (See above for error)

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌
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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-edge stable_regression_results/nitrogen/chemkin/chem_edge_annotated.inp stable_regression_results/nitrogen/chemkin/species_edge_dictionary.txt test/regression/nitrogen/chemkin/chem_edge_annotated.inp test/regression/nitrogen/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:32
Current: Execution time (DD:HH:MM:SS): 00:00:01:30
Reference: Memory used: 777.66 MB
Current: Memory used: 779.44 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 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:38
Current: Execution time (DD:HH:MM:SS): 00:00:00:38
Reference: Memory used: 893.30 MB
Current: Memory used: 895.06 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

Details

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python rmgpy/tools/regression.py test/regression/sulfur/regression_input.py stable_regression_results/sulfur/chemkin test/regression/sulfur/chemkin` failed. (See above for error)

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:23
Current: Execution time (DD:HH:MM:SS): 00:00:00:21
Reference: Memory used: 939.77 MB
Current: Memory used: 944.92 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): 00:00:03:01
Current: Execution time (DD:HH:MM:SS): 00:00:02:05
Reference: Memory used: 2533.18 MB
Current: Memory used: 2626.60 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

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

✅ 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): 00:00:17:00
Current: Execution time (DD:HH:MM:SS): 00:00:18:16
Reference: Memory used: 3394.00 MB
Current: Memory used: 3618.46 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 135 reactions.
Test model has 188 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCH2
spc: CH3
spc: C=CC(18)
spc: [CH2]C(CCC)OO(33)
spc: CCC([O])CC(44)
spc: CC[CH]CCOO(64)
spc: C[CH]CCCOO(65)
spc: [CH2]CCCCOO(66)
The tested model has 8 species that the original model does not have. ❌
spc: CCCCCO
spc: CC=O(87)
spc: [CH2]CCC(C)O(93)
spc: CC=CC(C)OO(97)
spc: CCC1OC1C(103)
spc: CC(CC(C)OO)OO
spc: CCC(O[O])C(C)OO(113)
spc: CCC(OO)C(C)OO
The original model has 23 reactions that the tested model does not have. ❌
rxn: [O]O(13) + CCC(CC)O[O](22) <=> oxygen(1) + [OH](25) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCC(C)O[O](20) <=> oxygen(1) + CCC([O])CC(44) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCC(CC)O[O](22) <=> oxygen(1) + CCC([O])CC(44) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: [OH](25) + CCC([O])CC(44) <=> CCC(CC)OO(27) origin: R_Recombination
rxn: CCC(CC)OO(27) + CCC(CC)OO(27) <=> H2O(42) + CCC([O])CC(44) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OO(24) <=> H2O(42) + CCC([O])CC(44) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) <=> C[CH]CCCOO(65) origin: intra_H_migration
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: CCCC(C)O[O](20) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C(CCC)OO(33) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CCC)OO(33) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(33) origin: R_Addition_MultipleBond
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(33) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(33) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
The tested model has 76 reactions that the original model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](24) + [OH](24) <=> OO(23) origin: R_Recombination
rxn: CC[CH]C(C)OO(32) <=> C[CH]CC(C)OO(34) origin: intra_H_migration
rxn: oxygen(1) + H2O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(27) <=> [OH](24) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> H2O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [OH](24) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [O]O(13) + H2O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: OO(23) + CCCCCOO(78) <=> [OH](24) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](24) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](112) origin: R_Recombination
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(37) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> OO(23) + CC=CC(C)OO(97) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) <=> C[CH]C(CC)OO(37) origin: intra_H_migration
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> CCC(O[O])C(C)OO(113) origin: R_Recombination
rxn: oxygen(1) + C[CH]C(CC)OO(37) <=> CCC(OO)C(C)O[O](114) origin: R_Recombination
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC[CH]C(C)OO(32) <=> [OH](24) + CCC1OC1C(103) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(37) <=> [OH](24) + CCC1OC1C(103) origin: Cyclic_Ether_Formation

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 77 species.
Test model has 127 species. ❌
Original model has 264 reactions.
Test model has 649 reactions. ❌
The tested model has 50 species that the original model does not have. ❌
spc: [O]OOO(20)
spc: [O]OO(28)
spc: CCCC(C)OOOO
spc: CCC(CC)OOOO
spc: CCCCCOOOO
spc: CCCCCO
spc: [CH2]COO(80)
spc: [CH2]CCOO(81)
spc: [CH2]OO(82)
spc: [CH2]CCCOO(83)
spc: CCCC[CH]OO(84)
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
spc: C[CH]CCOO(94)
spc: [CH2]C(C)C(C)OO(95)
spc: CC1CC(C)O1(96)
spc: CC=CC(C)OO(97)
spc: C=CCC(C)OO(98)
spc: CC([O])CC(C)O(99)
spc: CC[CH]COO(100)
spc: C[CH]C(C)OO(101)
spc: CCC(C)C=O(102)
spc: CCC1OC1C(103)
spc: CCC=C(C)OO(104)
spc: CCC=COO(105)
spc: C=CC(C)OO(106)
spc: CCC(O)C(C)O
spc: CC=C(CC)OO(108)
spc: C=CC(CC)OO(109)
spc: CC=COO(110)
spc: CCC([O])C(C)O(111)
spc: CC(CC(C)OO)OO
spc: CCC(O[O])C(C)OO(113)
spc: CCC(OO)C(C)OO
spc: CCCCCOOOO(115)
spc: CCCC(C)OOO(116)
spc: CC(CC(C)OO)OO(117)
spc: CCCCCO(118)
spc: CCC[CH]CO(119)
spc: CCCCCOOO
spc: OOO(121)
spc: CCC(CC)OOO(122)
spc: CCCCCOOO(123)
The tested model has 385 reactions that the original model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](24) + [OH](24) <=> OO(23) origin: R_Recombination
rxn: CC[CH]C(C)OO(32) <=> C[CH]CC(C)OO(34) origin: intra_H_migration
rxn: oxygen(1) + H2O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(27) <=> [OH](24) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> H2O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [OH](24) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [O]O(13) + H2O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: OO(23) + CCCCCOO(78) <=> [OH](24) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](24) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](112) origin: R_Recombination
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(37) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> OO(23) + CC=CC(C)OO(97) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) <=> C[CH]C(CC)OO(37) origin: intra_H_migration
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> CCC(O[O])C(C)OO(113) origin: R_Recombination
rxn: oxygen(1) + C[CH]C(CC)OO(37) <=> CCC(OO)C(C)O[O](114) origin: R_Recombination
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC[CH]C(C)OO(32) <=> [OH](24) + CCC1OC1C(103) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(37) <=> [OH](24) + CCC1OC1C(103) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + [O]O(13) <=> [O]OOO(20) origin: R_Recombination
rxn: [O]OO(28) + [O]OO(28) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: oxygen(1) + CCCC(C)O[O](21) <=> CCCC(C)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCC(CC)O[O](22) <=> CCC(CC)OOO[O](40) origin: R_Recombination
rxn: [O]OO(28) + CCCC(C)OO[O](48) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: [O]OO(28) + CCC(CC)OO[O](49) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: oxygen(1) + [OH](24) <=> [O]OO(28) origin: R_Recombination
rxn: H(8) + [OH](24) <=> H2O(42) origin: R_Recombination
rxn: CH2(S)(3) + CCCCOO(55) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCCCOO(55) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination
rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CC[CH]CCOO(64) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CCC[CH]COO(63) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + C[CH]CCCOO(65) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + [CH2]CCCCOO(66) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: CH2(S)(3) + CCCC[O](85) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](86) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](86) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCC(C)=O(31) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](41) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: CH2(S)(3) + C[CH]CCOO(94) <=> C[CH]CC(C)OO(34) origin: 1,2_Insertion_carbene
rxn: [CH2]C(C)C(C)OO(95) <=> C[CH]CC(C)OO(34) origin: 1,2_shiftC
rxn: C[CH]CC(C)OO(34) <=> [OH](24) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
rxn: H(8) + CC=CC(C)OO(97) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: H(8) + C=CCC(C)OO(98) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: C[CH]OO(56) + C=CC(18) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: [CH2]CCC(C)OO(35) <=> C[CH]CC(C)OO(34) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> CCC[C](C)OO(58) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> CC([O])CC(C)O(99) origin: intra_OH_migration
rxn: CH2(S)(3) + CC[CH]COO(100) <=> CC[CH]C(C)OO(32) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + C[CH]C(C)OO(101) <=> CC[CH]C(C)OO(32) origin: 1,2_Insertion_carbene
rxn: CC[CH]C(C)OO(32) <=> [OH](24) + CCC(C)C=O(102) origin: 1,2_shiftC
rxn: [CH2]C(C)C(C)OO(95) <=> CC[CH]C(C)OO(32) origin: 1,2_shiftC
rxn: H(8) + CCC=C(C)OO(104) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: H(8) + CC=CC(C)OO(97) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCC=COO(105) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [CH3](10) + C=CC(C)OO(106) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(32) <=> CCC[C](C)OO(58) origin: intra_H_migration
rxn: [CH2]C(CCC)OO(33) <=> CC[CH]C(C)OO(32) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(35) <=> CC[CH]C(C)OO(32) origin: intra_H_migration
rxn: CC[CH]C(C)OO(32) <=> CCC(O)C(C)[O](107) origin: intra_OH_migration
rxn: CH2(S)(3) + C[CH]C(C)OO(101) <=> C[CH]C(CC)OO(37) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + C[CH]C(C)OO(101) <=> C[CH]C(CC)OO(37) origin: 1,2_Insertion_carbene
rxn: C[CH]C(CC)OO(37) <=> [OH](24) + CCC(C)C=O(102) origin: 1,2_shiftC
rxn: H(8) + CC=C(CC)OO(108) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: H(8) + C=CC(CC)OO(109) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CC=COO(110) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH]C(CC)OO(37) <=> CC[C](CC)OO(52) origin: intra_H_migration
rxn: C[CH]C(CC)OO(37) <=> CCC([O])C(C)O(111) origin: intra_OH_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCC[CH]COO(63) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCC(C)[O](41) <=> [O]O(13) + CCCC(C)=O(31) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](41) <=> CCCC(C)OO[O](48) origin: R_Recombination
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(98) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> [O]O(13) + CCC=C(C)OO(104) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(CC)OO(37) <=> [O]O(13) + CC=C(CC)OO(108) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(CC)OO(37) <=> [O]O(13) + C=CC(CC)OO(109) origin: Disproportionation
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + H2O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(115) origin: R_Recombination
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(63) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(116) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> OO(23) + C=CCC(C)OO(98) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(117) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(118) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)O[O](21) <=> CCCC(C)=O(31) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(118) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(71) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)O[O](22) <=> CCCC(C)=O(31) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + CCC(CC)OO(27) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> H2O(42) + CC[C](CC)OO(52) origin: H_Abstraction
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> H2O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + H2O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + CCC[C](C)OO(58) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> H2O(42) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> [CH2]C(CCC)OO(33) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> [CH2]CCC(C)OO(35) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(118) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(119) origin: R_Addition_MultipleBond
rxn: H2O(42) + C=CCCC(17) <=> CCCCCO(118) origin: 1,3_Insertion_ROR
rxn: H2O(42) + C=CCCC(17) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(63) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(63) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]C(C)OO(32) <=> C=CC[CH]C(69) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]C(C)OO(32) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]C(CC)OO(37) <=> C=CC[CH]C(69) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]C(CC)OO(37) <=> [CH2]C=CCC(71) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(27) <=> C=CCCC(17) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(27) <=> C=CCCC(17) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(27) <=> C=CCCC(17) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](41) <=> H2O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(46) <=> H2O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> [CH2]CCCCOO(66) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](41) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CC[CH]C(C)OO(32) <=> CCCC(C)=O(31) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]C(CC)OO(37) <=> CCCC(C)=O(31) + CCC(CC)OO(27) origin: Disproportionation
rxn: [O]OO(28) + CCCC(C)O[O](21) <=> oxygen(1) + [O]O(13) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](120) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(121) <=> [O]O(13) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(121) + CCCC(C)OO(26) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(116) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(121) + CCC(CC)OO(27) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(122) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(121) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(123) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(116) <=> H2O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(116) <=> H2O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(122) <=> H2O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(116) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(123) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(122) <=> H2O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(122) <=> H2O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(123) <=> H2O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(123) <=> H2O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 741.29 MB
Current: Memory used: 740.38 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. ✅

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:25
Current: Execution time (DD:HH:MM:SS): 00:00:02:29
Reference: Memory used: 2721.01 MB
Current: Memory used: 2768.10 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 901.42 MB
Current: Memory used: 901.51 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

github-actions · 2026-09-09T17:04:34Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:37
Current: Execution time (DD:HH:MM:SS): 00:00:00:59
Reference: Memory used: 812.22 MB
Current: Memory used: 812.77 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentane) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC13C=CC23
tested: [CH]1C2C=CC13C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
174.31	74.05	26.66	34.03	40.90	47.10	57.16	64.03	72.57
172.50	80.61	27.59	35.91	43.44	49.89	59.09	64.21	71.65

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s1_4_5_diene_1_6) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(Cyclohexene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)

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

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

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

Non-identical thermo! ❌
original: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
144.26	70.81	25.26	32.45	39.06	44.87	53.78	59.67	69.60
200.28	76.10	25.91	33.35	40.28	46.48	56.24	62.60	71.29

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + Estimated bicyclic component: polycyclic(s2_4_6_ane) - ring(Cyclohexane) - ring(Cyclobutane) + ring(Cyclohexene) + ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_diene_1_5) + polycyclic(s3_4_6_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclohexene) + radical(cyclobutane)

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-50.88	-34.04	-23.95	-17.24	-8.88	-3.88	2.75	6.03
k(T):	-49.69	-33.15	-23.24	-16.65	-8.43	-3.52	2.99	6.21

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(93.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(91.423,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-25.05	-14.47	-8.15	-3.94	1.29	4.42	8.54	10.57
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(58.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

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

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

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

Non-identical kinetics! ❌
original:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18
k(T):	8.61	7.96	7.58	7.33	7.04	6.87	6.67	6.59

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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

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

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

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

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

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

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

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

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:19
Current: Execution time (DD:HH:MM:SS): 00:00:02:00
Reference: Memory used: 897.13 MB
Current: Memory used: 895.23 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Passed Edge Comparison ✅

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1591 reactions.
Test model has 1591 reactions. ✅

✅ 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): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:01:06
Reference: Memory used: 898.54 MB
Current: Memory used: 898.33 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 359 reactions.
Test model has 359 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 981 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)

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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-edge stable_regression_results/nitrogen/chemkin/chem_edge_annotated.inp stable_regression_results/nitrogen/chemkin/species_edge_dictionary.txt test/regression/nitrogen/chemkin/chem_edge_annotated.inp test/regression/nitrogen/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:01
Current: Execution time (DD:HH:MM:SS): 00:00:01:36
Reference: Memory used: 780.96 MB
Current: Memory used: 778.15 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 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 892.24 MB
Current: Memory used: 892.63 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

Details

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python rmgpy/tools/regression.py test/regression/sulfur/regression_input.py stable_regression_results/sulfur/chemkin test/regression/sulfur/chemkin` failed. (See above for error)

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:16
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 956.25 MB
Current: Memory used: 940.63 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:07
Current: Execution time (DD:HH:MM:SS): 00:00:02:56
Reference: Memory used: 2810.90 MB
Current: Memory used: 2595.93 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. ✅

✅ 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): 00:00:29:41
Current: Execution time (DD:HH:MM:SS): 00:00:15:11
Reference: Memory used: 3830.60 MB
Current: Memory used: 2712.12 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 185 reactions.
Test model has 135 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCC(C)O(46)
spc: C=CC[CH]C(64)
spc: CCCCCO
spc: CC=O(87)
spc: CCCC=O(88)
spc: [CH2]CCC(C)O(93)
spc: CC=CC(C)OO(97)
spc: CC(CC(C)OO)OO
The tested model has 8 species that the original model does not have. ❌
spc: CCH2
spc: C=CC(18)
spc: CC[CH]C(C)OO(32)
spc: [CH2]C(CCC)OO(33)
spc: C[CH]C(CC)OO(37)
spc: CCC([O])CC(44)
spc: CC[CH]CCOO(64)
spc: [CH2]CCCCOO(66)
The original model has 94 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination
rxn: oxygen(1) + H2O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(24) <=> [OH](25) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [OH](25) + H2O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [O]O(13) + H2O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: H2O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> H2O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [O]O(13) + C=CC[CH]C(64) <=> oxygen(1) + C=CCCC(18) origin: H_Abstraction
rxn: OO(23) + C=CC[CH]C(64) <=> [O]O(13) + C=CCCC(18) origin: H_Abstraction
rxn: C=CC[CH]C(64) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=CC[CH]C(64) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=CCCC(18) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> C=CC[CH]C(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)O(46) origin: Disproportionation
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
The tested model has 44 reactions that the original model does not have. ❌
rxn: C[CH]C(CC)OO(37) <=> CCC(CC)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(37) <=> oxygen(1) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(25) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(37) <=> [O]O(13) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(37) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(37) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) <=> CCCC(C)O[O](20) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(32) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(23) + CC[CH]C(C)OO(32) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(32) + pentane(2) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(32) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [O]O(13) + CCC(CC)O[O](21) <=> oxygen(1) + [OH](26) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](21) + CCCC(C)O[O](20) <=> oxygen(1) + CCC([O])CC(44) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](21) + CCC(CC)O[O](21) <=> oxygen(1) + CCC([O])CC(44) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: [OH](26) + CCC([O])CC(44) <=> CCC(CC)OO(25) origin: R_Recombination
rxn: CCC(CC)OO(25) + CCC(CC)OO(25) <=> H2O(42) + CCC([O])CC(44) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCC(C)OO(24) <=> H2O(42) + CCC([O])CC(44) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: CCCC(C)O[O](20) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C(CCC)OO(33) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CCC)OO(33) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(33) origin: R_Addition_MultipleBond
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(33) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(33) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 108 species.
Test model has 77 species. ❌
Original model has 546 reactions.
Test model has 264 reactions. ❌
The original model has 31 species that the tested model does not have. ❌
spc: CCCCCOOOO
spc: CCCCCO
spc: [CH2]COO(80)
spc: [CH2]CCOO(81)
spc: [CH2]OO(82)
spc: [CH2]CCCOO(83)
spc: CCCC[CH]OO(84)
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
spc: C[CH]CCOO(94)
spc: [CH2]C(C)C(C)OO(95)
spc: CC1CC(C)O1(96)
spc: CC=CC(C)OO(97)
spc: C=CCC(C)OO(98)
spc: CC([O])CC(C)O(99)
spc: CC(CC(C)OO)OO
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 282 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination
rxn: oxygen(1) + H2O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(24) <=> [OH](25) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [OH](25) + H2O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [O]O(13) + H2O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: H2O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> H2O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: C=CCCC(18) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> C=CC[CH]C(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)O(46) origin: Disproportionation
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: H(8) + [OH](25) <=> H2O(42) origin: R_Recombination
rxn: CH2(S)(3) + CCCCOO(54) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCCCOO(54) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination
rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CC[CH]CCOO(74) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CCC[CH]COO(73) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + C[CH]CCCOO(75) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + [CH2]CCCCOO(76) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: CH2(S)(3) + CCCC[O](85) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](86) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](86) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCC(C)=O(31) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](41) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: CH2(S)(3) + C[CH]CCOO(94) <=> C[CH]CC(C)OO(34) origin: 1,2_Insertion_carbene
rxn: [CH2]C(C)C(C)OO(95) <=> C[CH]CC(C)OO(34) origin: 1,2_shiftC
rxn: C[CH]CC(C)OO(34) <=> [OH](25) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
rxn: H(8) + CC=CC(C)OO(97) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: H(8) + C=CCC(C)OO(98) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: C[CH]OO(55) + C=CC(19) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(32) <=> C[CH]CC(C)OO(34) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(35) <=> C[CH]CC(C)OO(34) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> CCC[C](C)OO(57) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> CC([O])CC(C)O(99) origin: intra_OH_migration
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCC[CH]COO(73) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCC(C)[O](41) <=> [O]O(13) + CCCC(C)=O(31) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](41) <=> CCCC(C)OO[O](48) origin: R_Recombination
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(98) origin: Disproportionation
rxn: C=CCCC(18) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + H2O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(73) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CCCC(18) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(18) + CCCC(C)O[O](22) <=> [CH2]C=CCC(66) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)O[O](22) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCC(C)OO(27) origin: Disproportionation
rxn: C=CCCC(18) + CCC(CC)O[O](20) <=> [CH2]C=CCC(66) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)O[O](20) <=> CCCC(C)=O(31) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCC(CC)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + CC[C](CC)OO(52) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> H2O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(24) <=> [O]O(13) + H2O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CC[C](CC)OO(52) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(24) <=> CC[C](CC)OO(52) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + CCC[C](C)OO(57) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CCC[C](C)OO(57) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> [CH2]C(CCC)OO(33) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> [CH2]CCC(C)OO(35) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(27) <=> CCC[C](C)OO(57) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C=CCCC(18) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](25) + C=CCCC(18) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: H2O(42) + C=CCCC(18) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(73) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(73) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]C=CCC(66) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]CCC=C(67) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(66) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CCC[CH]COO(73) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)[O](41) <=> H2O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](22) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(27) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(24) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](22) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCC(C)OOO(102) <=> H2O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOOO(108) <=> H2O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOOO(108) <=> H2O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> H2O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:22
Current: Execution time (DD:HH:MM:SS): 00:00:00:38
Reference: Memory used: 741.52 MB
Current: Memory used: 741.14 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. ✅

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:20
Current: Execution time (DD:HH:MM:SS): 00:00:03:40
Reference: Memory used: 2858.61 MB
Current: Memory used: 2685.96 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:21
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 899.33 MB
Current: Memory used: 899.85 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

particularly add test for case involving very large interconnected metal slab graphs

github-actions · 2026-09-09T23:03:37Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:37
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 812.22 MB
Current: Memory used: 822.26 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 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentane) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC13C=CC23
tested: [CH]1C2C=CC13C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
174.31	74.05	26.66	34.03	40.90	47.10	57.16	64.03	72.57
172.50	80.61	27.59	35.91	43.44	49.89	59.09	64.21	71.65

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s1_4_5_diene_1_6) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(Cyclohexene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Non-identical thermo! ❌
original: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
144.26	70.81	25.26	32.45	39.06	44.87	53.78	59.67	69.60
200.28	76.10	25.91	33.35	40.28	46.48	56.24	62.60	71.29

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + Estimated bicyclic component: polycyclic(s2_4_6_ane) - ring(Cyclohexane) - ring(Cyclobutane) + ring(Cyclohexene) + ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + polycyclic(s3_4_6_diene_1_5) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-50.88	-34.04	-23.95	-17.24	-8.88	-3.88	2.75	6.03
k(T):	-49.69	-33.15	-23.24	-16.65	-8.43	-3.52	2.99	6.21

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(93.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(91.423,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-25.05	-14.47	-8.15	-3.94	1.29	4.42	8.54	10.57
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(58.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:19
Current: Execution time (DD:HH:MM:SS): 00:00:01:16
Reference: Memory used: 897.13 MB
Current: Memory used: 895.90 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1591 reactions.
Test model has 1588 reactions. ❌
The original model has 6 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
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
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(105) + 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(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination
The tested model has 3 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(78) origin: intra_H_migration
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

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](35) + CCCCCO[O](36) <=> 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):	8.02	7.64	7.35	7.11	6.75	6.48	5.99	5.64

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 in family Peroxyl_Disproportionation.""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(-0.265,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:37
Reference: Memory used: 898.54 MB
Current: Memory used: 900.15 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 359 reactions.
Test model has 359 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 981 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)

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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-edge stable_regression_results/nitrogen/chemkin/chem_edge_annotated.inp stable_regression_results/nitrogen/chemkin/species_edge_dictionary.txt test/regression/nitrogen/chemkin/chem_edge_annotated.inp test/regression/nitrogen/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:01
Current: Execution time (DD:HH:MM:SS): 00:00:00:59
Reference: Memory used: 780.96 MB
Current: Memory used: 778.71 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 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:28
Reference: Memory used: 892.24 MB
Current: Memory used: 897.53 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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:16
Current: Execution time (DD:HH:MM:SS): 00:00:00:17
Reference: Memory used: 956.25 MB
Current: Memory used: 979.26 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): 00:00:02:07
Current: Execution time (DD:HH:MM:SS): 00:00:01:35
Reference: Memory used: 2810.90 MB
Current: Memory used: 2572.63 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. ✅

✅ 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): 00:00:29:41
Current: Execution time (DD:HH:MM:SS): 00:00:06:44
Reference: Memory used: 3830.60 MB
Current: Memory used: 2912.22 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 185 reactions.
Test model has 125 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCC(C)O(46)
spc: C=CC[CH]C(64)
spc: CCCCCO
spc: CC=O(87)
spc: CCCC=O(88)
spc: [CH2]CCC(C)O(93)
spc: CC=CC(C)OO(97)
spc: CC(CC(C)OO)OO
The tested model has 8 species that the original model does not have. ❌
spc: CCH2
spc: [CH2]CCC(9)
spc: C=CC(19)
spc: [CH2]C(CCC)OO(33)
spc: C[CH]C(CC)OO(37)
spc: CCC([O])CC(44)
spc: CC[CH]CCOO(74)
spc: [CH2]CCCCOO(76)
The original model has 94 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination
rxn: oxygen(1) + H2O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(24) <=> [OH](25) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [OH](25) + H2O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [O]O(13) + H2O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: H2O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> H2O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [O]O(13) + C=CC[CH]C(64) <=> oxygen(1) + C=CCCC(18) origin: H_Abstraction
rxn: OO(23) + C=CC[CH]C(64) <=> [O]O(13) + C=CCCC(18) origin: H_Abstraction
rxn: C=CC[CH]C(64) + [CH2]CCCC(12) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=CC[CH]C(64) + C[CH]CCC(11) <=> C=CCCC(18) + C=CCCC(18) origin: Disproportionation
rxn: C=CCCC(18) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> C=CC[CH]C(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)O(46) origin: Disproportionation
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
The tested model has 34 reactions that the original model does not have. ❌
rxn: C[CH]C(CC)OO(37) <=> CCC(CC)O[O](20) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(37) <=> oxygen(1) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(24) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(37) <=> [O]O(13) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(37) <=> C=CCCC(18) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CCCC(18) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [O]O(13) + CCC(CC)O[O](20) <=> oxygen(1) + [OH](25) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCCC(C)O[O](22) <=> oxygen(1) + CCC([O])CC(44) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCC(CC)O[O](20) <=> oxygen(1) + CCC([O])CC(44) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: [OH](25) + CCC([O])CC(44) <=> CCC(CC)OO(24) origin: R_Recombination
rxn: CCC(CC)OO(24) + CCC(CC)OO(24) <=> H2O(42) + CCC([O])CC(44) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCC(C)OO(27) <=> H2O(42) + CCC([O])CC(44) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration
rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(19) origin: R_Addition_MultipleBond
rxn: [CH3](10) + [CH2]CCC(9) <=> pentane(2) origin: R_Recombination
rxn: CCCC(C)O[O](22) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C(CCC)OO(33) <=> oxygen(1) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CCC)OO(33) <=> [O]O(13) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(18) <=> [CH2]C(CCC)OO(33) origin: R_Addition_MultipleBond
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(33) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(33) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 108 species.
Test model has 77 species. ❌
Original model has 546 reactions.
Test model has 264 reactions. ❌
The original model has 31 species that the tested model does not have. ❌
spc: CCCCCOOOO
spc: CCCCCO
spc: [CH2]COO(80)
spc: [CH2]CCOO(81)
spc: [CH2]OO(82)
spc: [CH2]CCCOO(83)
spc: CCCC[CH]OO(84)
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
spc: C[CH]CCOO(94)
spc: [CH2]C(C)C(C)OO(95)
spc: CC1CC(C)O1(96)
spc: CC=CC(C)OO(97)
spc: C=CCC(C)OO(98)
spc: CC([O])CC(C)O(99)
spc: CC(CC(C)OO)OO
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 282 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination
rxn: oxygen(1) + H2O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(24) <=> [OH](25) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [OH](25) + H2O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [O]O(13) + H2O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: H2O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> H2O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: C=CCCC(18) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> C=CC[CH]C(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(97) + CCCC(C)O(46) origin: Disproportionation
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> H2O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: H(8) + [OH](25) <=> H2O(42) origin: R_Recombination
rxn: CH2(S)(3) + CCCCOO(54) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCCCOO(54) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination
rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CC[CH]CCOO(74) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CCC[CH]COO(73) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + C[CH]CCCOO(75) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + [CH2]CCCCOO(76) <=> CCCCCOO(78) origin: R_Recombination
rxn: H(8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: CH2(S)(3) + CCCC[O](85) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](86) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: CH2(S)(3) + CCC(C)[O](86) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: H(8) + CCCC(C)=O(31) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](41) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: CH2(S)(3) + C[CH]CCOO(94) <=> C[CH]CC(C)OO(34) origin: 1,2_Insertion_carbene
rxn: [CH2]C(C)C(C)OO(95) <=> C[CH]CC(C)OO(34) origin: 1,2_shiftC
rxn: C[CH]CC(C)OO(34) <=> [OH](25) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
rxn: H(8) + CC=CC(C)OO(97) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: H(8) + C=CCC(C)OO(98) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: C[CH]OO(55) + C=CC(19) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(32) <=> C[CH]CC(C)OO(34) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(35) <=> C[CH]CC(C)OO(34) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> CCC[C](C)OO(57) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration
rxn: C[CH]CC(C)OO(34) <=> CC([O])CC(C)O(99) origin: intra_OH_migration
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCC[CH]COO(73) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCC(C)[O](41) <=> [O]O(13) + CCCC(C)=O(31) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](41) <=> CCCC(C)OO[O](48) origin: R_Recombination
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(98) origin: Disproportionation
rxn: C=CCCC(18) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + H2O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(73) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CCCC(18) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(18) + CCCC(C)O[O](22) <=> [CH2]C=CCC(66) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)O[O](22) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCC(C)OO(27) origin: Disproportionation
rxn: C=CCCC(18) + CCC(CC)O[O](20) <=> [CH2]C=CCC(66) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)O[O](20) <=> CCCC(C)=O(31) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCC(CC)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + CC[C](CC)OO(52) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> H2O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> H2O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(24) <=> [O]O(13) + H2O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CC[C](CC)OO(52) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(24) <=> CC[C](CC)OO(52) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + CCC[C](C)OO(57) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> H2O(42) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CCC[C](C)OO(57) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> [CH2]C(CCC)OO(33) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> [CH2]CCC(C)OO(35) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(27) <=> CCC[C](C)OO(57) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C=CCCC(18) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> H2O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](25) + C=CCCC(18) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: H2O(42) + C=CCCC(18) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(73) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(73) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]C=CCC(66) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]CCC=C(67) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(66) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CCC[CH]COO(73) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)[O](41) <=> H2O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(98) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](22) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(27) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(24) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](22) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCC(C)OOO(102) <=> H2O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOOO(108) <=> H2O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOOO(108) <=> H2O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> H2O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:22
Current: Execution time (DD:HH:MM:SS): 00:00:00:21
Reference: Memory used: 741.52 MB
Current: Memory used: 756.15 MB

fragment Passed Core Comparison ✅

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

fragment Passed Edge Comparison ✅

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

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:20
Current: Execution time (DD:HH:MM:SS): 00:00:01:43
Reference: Memory used: 2858.61 MB
Current: Memory used: 2758.43 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:21
Current: Execution time (DD:HH:MM:SS): 00:00:00:21
Reference: Memory used: 899.33 MB
Current: Memory used: 904.13 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

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Copilot

🟡 Changes recommended

Intersection semantics, cycle behavior, coordination-number handling, cache invalidation, and CI configuration contain blocking correctness issues.

Once you've addressed the issues Copilot identified, you can request another Copilot review.

Pull request overview

Adds graph-isomorphism capabilities, surface-element atom types, coordination-number handling, cycle optimizations, and associated tests/data migrations.

Changes:

Adds label-aware, intersection, and incomplete isomorphism APIs.
Renames carbon atom types and introduces generic surface-element types.
Reworks cycle detection and adds Ncoord support.

File summaries

File	Description
`.github/workflows/CI.yml`	Targets companion database branch.
`documentation/source/reference/molecule/atomtype.rst`	Documents renamed carbon types.
`rmgpy/molecule/adjlist.py`	Parses and serializes `Ncoord`.
`rmgpy/molecule/atomtype.py`	Renames types and adds element types.
`rmgpy/molecule/fragment.py`	Propagates label checks.
`rmgpy/molecule/graph.pxd`	Declares new graph APIs/state.
`rmgpy/molecule/graph.pyx`	Adds isomorphism APIs and cycle caching.
`rmgpy/molecule/group.pxd`	Declares group intersection APIs.
`rmgpy/molecule/group.py`	Implements group intersections and `Ncoord`.
`rmgpy/molecule/molecule.pxd`	Updates molecule API declarations.
`rmgpy/molecule/molecule.py`	Adds label/incomplete matching and `Ncoord`.
`rmgpy/molecule/vf2.pxd`	Declares expanded VF2 state.
`rmgpy/molecule/vf2.pyx`	Implements intersection and incomplete searches.
`test/database/databaseTest.py`	Updates atom-type validation names.
`test/rmgpy/data/baseTest.py`	Migrates `Cd` fixtures.
`test/rmgpy/data/thermoTest.py`	Updates atom-type terminology.
`test/rmgpy/molecule/adjlistTest.py`	Migrates adjacency-list types.
`test/rmgpy/molecule/atomtypeTest.py`	Tests renamed/intersection types.
`test/rmgpy/molecule/fragmentTest.py`	Tests label-aware fragments.
`test/rmgpy/molecule/graphTest.py`	Tests graph and cycle additions.
`test/rmgpy/molecule/groupTest.py`	Tests group intersections.
`test/rmgpy/molecule/moleculeTest.py`	Tests label and incomplete matching.
`test/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py`	Migrates carbon types.
`test/rmgpy/test_data/testing_database/solvation/groups/group.py`	Migrates `Cs`.
`test/rmgpy/test_data/testing_database/solvation/groups/radical.py`	Migrates `Cd`.
`test/rmgpy/test_data/testing_database/solvation/groups/ring.py`	Migrates `Cs`.
`test/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt111.py`	Migrates `Cs`.
`test/rmgpy/test_data/testing_database/thermo/groups/other.py`	Migrates carbon types.

Review details

Suppressed comments (1)

rmgpy/molecule/group.py:2458

The list-returning intersection API repeats the subset check for multiplicity, metal, and facet. It should reject only when the corresponding allowed-value sets are disjoint; otherwise valid mappings are discarded.

        if self.multiplicity and group.multiplicity:

Files reviewed: 37/41 changed files
Comments generated: 14
Review effort level: Balanced

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mjohnson541 · 2026-09-10T17:05:14Z

+            if 'Ncoord' in self.props and 'Ncoord' in ap.props:
+                if self.props['Ncoord'] != ap.props['Ncoord']:
+                    return False


This is incorrect, for equivalent there should only be one valid integer Ncoord not a list. So the code as is, is correct.

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

…g_valid function

…ide with organic atomtypes

github-actions · 2026-09-10T19:59:39Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:01:07
Reference: Memory used: 807.01 MB
Current: Memory used: 822.86 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentane) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC13C=CC23
tested: [CH]1C2C=CC13C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
174.31	74.05	26.66	34.03	40.90	47.10	57.16	64.03	72.57
172.50	80.61	27.59	35.91	43.44	49.89	59.09	64.21	71.65

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s1_4_5_diene_1_6) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(Cyclohexene) + ring(Cyclopentene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
144.26	70.81	25.26	32.45	39.06	44.87	53.78	59.67	69.60
200.28	76.10	25.91	33.35	40.28	46.48	56.24	62.60	71.29

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + Estimated bicyclic component: polycyclic(s2_4_6_ane) - ring(Cyclohexane) - ring(Cyclobutane) + ring(Cyclohexene) + ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + polycyclic(s3_4_6_diene_1_5) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-50.88	-34.04	-23.95	-17.24	-8.88	-3.88	2.75	6.03
k(T):	-49.69	-33.15	-23.24	-16.65	-8.43	-3.52	2.99	6.21

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(93.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(91.423,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-25.05	-14.47	-8.15	-3.94	1.29	4.42	8.54	10.57
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(58.664,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py aromatics-edge stable_regression_results/aromatics/chemkin/chem_edge_annotated.inp stable_regression_results/aromatics/chemkin/species_edge_dictionary.txt test/regression/aromatics/chemkin/chem_edge_annotated.inp test/regression/aromatics/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:01
Reference: Memory used: 890.40 MB
Current: Memory used: 896.96 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1588 reactions. ✅

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](37) + CCCCCO[O](36) <=> 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):	8.02	7.64	7.35	7.11	6.75	6.48	5.99	5.64

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 in family Peroxyl_Disproportionation.""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(-0.265,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py liquid_oxidation-edge stable_regression_results/liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:43
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 891.75 MB
Current: Memory used: 900.48 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

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-core stable_regression_results/nitrogen/chemkin/chem_annotated.inp stable_regression_results/nitrogen/chemkin/species_dictionary.txt test/regression/nitrogen/chemkin/chem_annotated.inp test/regression/nitrogen/chemkin/species_dictionary.txt` failed. (See above for error)

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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py nitrogen-edge stable_regression_results/nitrogen/chemkin/chem_edge_annotated.inp stable_regression_results/nitrogen/chemkin/species_edge_dictionary.txt test/regression/nitrogen/chemkin/chem_edge_annotated.inp test/regression/nitrogen/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:01:10
Current: Execution time (DD:HH:MM:SS): 00:00:01:40
Reference: Memory used: 773.78 MB
Current: Memory used: 782.25 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 1524 reactions.
Test model has 1524 reactions. ✅

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

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 887.75 MB
Current: Memory used: 895.30 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py sulfur-edge stable_regression_results/sulfur/chemkin/chem_edge_annotated.inp stable_regression_results/sulfur/chemkin/species_edge_dictionary.txt test/regression/sulfur/chemkin/chem_edge_annotated.inp test/regression/sulfur/chemkin/species_edge_dictionary.txt` failed. (See above for error)

Details

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python rmgpy/tools/regression.py test/regression/sulfur/regression_input.py stable_regression_results/sulfur/chemkin test/regression/sulfur/chemkin` failed. (See above for error)

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:18
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 944.84 MB
Current: Memory used: 972.14 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): 00:00:01:53
Current: Execution time (DD:HH:MM:SS): 00:00:02:31
Reference: Memory used: 2648.49 MB
Current: Memory used: 2401.57 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. ✅

✅ 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): 00:00:23:26
Current: Execution time (DD:HH:MM:SS): 00:00:19:42
Reference: Memory used: 3000.38 MB
Current: Memory used: 3358.82 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 176 reactions.
Test model has 144 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: CCCC=O(94)
The tested model has 1 species that the original model does not have. ❌
spc: CC[CH]CCOO(74)
The original model has 39 reactions that the tested model does not have. ❌
rxn: CCC(CC)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: oxygen(1) + H2O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
The tested model has 7 reactions that the original model does not have. ❌
rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](26) + CCCCCOO(78) <=> H2O(42) + CC[CH]CCOO(74) origin: H_Abstraction

Errors occurred during core comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-core stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_dictionary.txt` failed. (See above for error)

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 99 species. ❌
Original model has 545 reactions.
Test model has 380 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 165 reactions that the tested model does not have. ❌
rxn: CCC(CC)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: oxygen(1) + H2O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + H2O(42) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> H2O(42) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[C](CC)OO(53) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: H(8) + [OH](24) <=> H2O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + H2O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(71) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(89) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(89) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(53) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(103) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> H2O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: H2O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: H2O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: C=CC[CH]C(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(69) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(71) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(72) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](44) <=> H2O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(47) <=> H2O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(88) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(89) + CCCC(C)O(47) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + H2O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + H2O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + H2O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + H2O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> H2O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> H2O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> H2O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> H2O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> H2O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Errors occurred during edge comparison ⚠️

ERROR conda.cli.main_run:execute(148): `conda run python scripts/checkModels.py RMS_CSTR_liquid_oxidation-edge stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp stable_regression_results/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt test/regression/RMS_CSTR_liquid_oxidation/chemkin/chem_edge_annotated.inp test/regression/RMS_CSTR_liquid_oxidation/chemkin/species_edge_dictionary.txt` failed. (See above for error)

✅ 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): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:38
Reference: Memory used: 737.71 MB
Current: Memory used: 745.69 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. ✅

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

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:14
Current: Execution time (DD:HH:MM:SS): 00:00:02:58
Reference: Memory used: 2724.79 MB
Current: Memory used: 2604.62 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. ✅

✅ 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 ✅

Errors occurred during observable testing ⚠️

WARNING: Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 899.37 MB
Current: Memory used: 892.06 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

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

minimal_surface Passed Observable Testing ✅

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JacksonBurns force-pushed the isomorphism_improvements branch from 05c2ab2 to fb613e6 Compare August 21, 2026 20:29

mjohnson541 force-pushed the isomorphism_improvements branch from fb613e6 to 1253097 Compare August 22, 2026 01:02

mjohnson541 mentioned this pull request Aug 22, 2026

Atomtype Renaming ReactionMechanismGenerator/RMG-database#744

Open

rwest assigned rwest and unassigned rwest Aug 24, 2026

rwest self-requested a review August 24, 2026 20:26

mjohnson541 force-pushed the isomorphism_improvements branch from eb53add to 7619878 Compare August 26, 2026 19:17

mjohnson541 added 19 commits August 26, 2026 20:20

add check_labels option to molecule

25deee9

add check_labels option to group.py

5212976

add check_labels option to fragment

dbeef71

handle check_labels in graph.pyx

9374d29

handle check_labels in vf2

cfa38d7

add test of molecule check_labels option

e3d287f

test check_labels option for fragments

53f6d35

add has_intersection_with functions

6f91f53

these check if atoms/edges could possibly match

add is_intersection_isomorphic and find_intersection_isomorphisms fun…

287a0f5

…ctions to graph and group

adapt VF2 implementation to handle intersection isomorphism

4fd807d

add tests for intersection isomorphism related functions

7ebcf6c

fix Ncoord proceessing and comparison

fed9f19

squash

d467e8c

pass props dict to group in to_group method

1ac4c56

add potential hetergeneous catalyst surface elements to RMG

2bdaf4e

This adds most elements from the periodic table to RMG as potential surface elements In particular this results in name collisions with carbon atomtypes and renames: Ca => Car Cs => Css Cd => Cdb

apply renaming to documentation

c007abd

apply naming changes across the testing database

2db4cc2

apply naming changes across tests

8a94e96

change RMG-database branch

84eb829

LekiaAnonim temporarily deployed to github-pages September 6, 2026 05:46 — with GitHub Pages Inactive

rwest force-pushed the isomorphism_improvements branch from 6dd8e03 to fe76a68 Compare September 6, 2026 14:06

mjohnson541 added 3 commits September 8, 2026 15:37

handle incomplete isomorphism in VF2

67504d4

implement find_largest_incomplete_isomorphisms in Graphs/Molecules

8633748

add tests for incomplete isomorphism

0be9a90

mjohnson541 added 3 commits September 9, 2026 17:03

add new better scaling get_relevant_cycles infrastructure

49144c9

spread relevant_cycles changes throughout graph functions

7dcbe85

add tests for relevant cycles

99bbf76

particularly add test for case involving very large interconnected metal slab graphs

rwest requested a balanced review from Copilot September 9, 2026 23:14

Copilot started reviewing on behalf of rwest September 9, 2026 23:14 View session

Copilot AI reviewed Sep 9, 2026

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mjohnson541 and others added 14 commits September 9, 2026 20:11

Use getattr to safely access vertex labels

ca73e2f

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

Refactor Ncoord property comparison to use sets

e734a9f

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

Add disjoint check for 'Ncoord' properties

0637a3f

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

Refactor group property checks using set disjoint

60631e4

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

Refactor coordination number handling in adjlist

caa0206

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

handle intersection isomorphism in is_mapping_valid

dfb6446

squash

99d92c7

restore recursive search for the largest cycle

4d3b52c

directly invalidate the cycle cache when vertices/edges are modified

4fb9148

record empty matches

b15e991

fix bug in intersection isomorphism

2feda2a

make is_intersection_isomorphic respect intersection in the is_mappin…

14b1926

…g_valid function

add more details to the metal surface graph test

baf9a43

add tests to verify surface elements are usable and names do not coll…

85a2b82

…ide with organic atomtypes

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github-actions Bot commented Aug 22, 2026

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

Uh oh!

github-actions Bot commented Aug 22, 2026

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

Uh oh!

github-actions Bot commented Aug 24, 2026

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

Uh oh!

github-actions Bot commented Aug 26, 2026

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

Uh oh!

github-actions Bot commented Sep 6, 2026

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

Uh oh!

github-actions Bot commented Sep 6, 2026

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

mjohnson541 commented Aug 19, 2026 •

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mjohnson541 Sep 10, 2026 •

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