Forbid trioxidanyl [O]OO which creates singlet O2 by sevyharris · Pull Request #711 · ReactionMechanismGenerator/RMG-database

sevyharris · 2026-03-24T15:32:19Z

Forbid [O]OO species as a product of the R Recombination family because it decays and gives you O2 + OH <=> O2(singlet) + OH even if you have forbidden singlet O2 in your mechanism

Related to these issues:
ReactionMechanismGenerator/RMG-Py#2849 (fixes this one)

ReactionMechanismGenerator/RMG-Py#2848 (doesn't necessarily fix this one, but may prevent it from being an issue)

I have tested this with the following code:

import rmgpy.data.rmg

database = rmgpy.data.rmg.RMGDatabase()
database.load(
    path = rmgpy.settings['database.directory'],
    thermo_libraries = ['primaryThermoLibrary'],
    transport_libraries = [],
    reaction_libraries = [],
    seed_mechanisms = [],
    kinetics_families = ['R_Recombination'],
    kinetics_depositories = ['training'],
    depository = False,
) 

for family in database.kinetics.families:
    if not database.kinetics.families[family].auto_generated:
        database.kinetics.families[family].add_rules_from_training(thermo_database=database.thermo)
        database.kinetics.families[family].fill_rules_by_averaging_up(verbose=True)

my_reaction = rmgpy.reaction.Reaction()
my_reaction.reactants = [
    rmgpy.species.Species(smiles='[O][O]'),
    rmgpy.species.Species(smiles='[OH]')
]

possible = database.kinetics.families['R_Recombination']._generate_reactions([x.molecule[0] for x in my_reaction.reactants])
for p in possible:
    print(p)
# doesn't print anything because there are no possible reactions once you forbid the [O]OO group

I tested this on my propane mechanism and it no longer generates singlet O2.

github-actions · 2026-03-24T16:37:58Z

Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:53
Current: Execution time (DD:HH:MM:SS): 00:00:00:53
Reference: Memory used: 750.00 MB
Current: Memory used: 775.82 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]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: 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: C1=CC2C=CC1=CC2
tested: C1=CC2C=CC1=CC2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
56.66	79.96	24.39	32.69	40.44	47.15	56.86	63.03	75.30
59.92	78.55	23.05	31.13	38.81	45.58	55.59	62.02	74.38

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,4-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)

Non-identical thermo! ❌
original: [CH]=CC1C=C2C=CC1C=C2
tested: [CH]=CC1C=C2C=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
134.28	94.17	33.50	43.19	51.79	59.11	69.91	77.10	90.41
137.54	92.75	32.16	41.63	50.16	57.53	68.65	76.10	89.49

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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,4-Cyclohexadiene) + radical(Cds_P)
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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P)

Non-identical thermo! ❌
original: C=CC1C=C2C=CC1C=C2
tested: C=CC1C=C2C=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
75.19	92.78	33.68	43.92	53.13	61.03	72.77	80.56	94.93
78.44	91.37	32.35	42.36	51.50	59.45	71.51	79.57	94.01

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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,4-Cyclohexadiene)
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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)

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: 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):	-56.49	-38.05	-27.01	-19.66	-10.50	-5.02	2.25	5.85
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=(101.822,'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: [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: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.84	2.04	2.82	3.38	4.15	4.67	5.49	6.00
k(T):	-0.08	1.35	2.27	2.92	3.80	4.39	5.31	5.86

kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(4.743,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(6.009,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation.
Multiplied by reaction path degeneracy 6.0

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

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

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 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O 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 75.2 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: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-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=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-21.38	-14.52	-10.33	-7.48	-3.82	-1.55	1.66	3.39
k(T):	-23.85	-16.37	-11.81	-8.71	-4.74	-2.29	1.16	3.02

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(35.17,'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=(38.554,'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 160.8 to 161.3 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 160.8 to 161.3 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: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-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=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-56.32	-40.60	-31.18	-24.91	-17.08	-12.40	-6.18	-3.09
k(T):	-58.83	-42.48	-32.69	-26.16	-18.02	-13.15	-6.68	-3.47

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(86.692,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 358.9 to 362.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(90.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 358.9 to 362.7 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 372.6 to 377.2 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=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) 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):	-10.56	-6.40	-3.83	-2.06	0.24	1.70	3.82	5.01

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=(20.31,'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 79.4 to 85.0 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 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 79.4 to 85.0 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):	3.01	3.89	4.50	4.96	5.63	6.11	6.92	7.46

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=(2.336,'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

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-63.63	-46.08	-35.57	-28.56	-19.82	-14.59	-7.64	-4.19
k(T):	-66.15	-47.97	-37.08	-29.82	-20.77	-15.35	-8.15	-4.56

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(96.732,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(100.182,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.

Details

Observables Test Case: Aromatics Comparison

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

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:53
Current: Execution time (DD:HH:MM:SS): 00:00:01:43
Reference: Memory used: 850.67 MB
Current: Memory used: 852.35 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 35 species. ❌
Original model has 241 reactions.
Test model has 212 reactions. ❌
The original model has 3 species that the tested model does not have. ❌
spc: [CH2]CCOO(93)
spc: CCCOO(174)
spc: CCCO
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CCC(C)OO(32)
The original model has 50 reactions that the tested model does not have. ❌
rxn: [O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](189) origin: Peroxyl_Disproportionation
rxn: CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](189) + CCCC(C)[O](38) origin: Peroxyl_Disproportionation
rxn: CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](189) + CCC[O](189) origin: Peroxyl_Disproportionation
rxn: CCCO[O](166) <=> [CH2]CCOO(93) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(174) origin: R_Recombination
rxn: CCCOO(174) + CC[CH]CC(7) <=> CCCO[O](166) + pentane(2) origin: H_Abstraction
rxn: CCCOO(174) + C[CH]CCC(11) <=> CCCO[O](166) + pentane(2) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCCC(12) <=> CCCO[O](166) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CCCO[O](166) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: CCCO[O](166) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](166) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CCCOO(174) + CCCC(C)O[O](20) <=> CCCO[O](166) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(174) + C[CH]CC(C)OO(31) <=> CCCO[O](166) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(174) + CCC(CC)O[O](37) <=> CCCO[O](166) + CCC(CC)OO(42) origin: H_Abstraction
rxn: CCCOO(174) + CCCCCO[O](36) <=> CCCO[O](166) + CCCCCOO(41) origin: H_Abstraction
rxn: CCCOO(174) + C[CH]CCCOO(60) <=> CCCO[O](166) + CCCCCOO(41) origin: H_Abstraction
rxn: CCCO[O](166) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCCOO(174) + CC(C[CH]COO)OO(115) <=> CCCO[O](166) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: OO(21) + CCCO[O](166) <=> [O]O(13) + CCCOO(174) origin: H_Abstraction
rxn: [OH](22) + CCCOO(174) <=> O(39) + CCCO[O](166) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(174) <=> CCCO[O](166) + CCC(170) origin: H_Abstraction
rxn: [OH](22) + CCC[O](189) <=> CCCOO(174) origin: R_Recombination
rxn: [O]O(13) + [CH2]CCOO(93) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + [CH2]CCCC(12) origin: H_Abstraction
rxn: OO(21) + [CH2]CCOO(93) <=> [O]O(13) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CCOO(93) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(93) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(93) + CCCCCOO(41) <=> CCCOO(174) + CCCCCO[O](36) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCC[O](189) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCCO[O](166) + CCCC(C)[O](38) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCC(CC)OO(42) <=> O(39) + CCC[O](189) + CCC(CC)O[O](37) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCCCOO(41) <=> O(39) + CCC[O](189) + CCCCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCCCCOO(41) <=> CCCOO(174) + C[CH]CCCOO(60) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(39) + CCC[O](189) + CC(CC(C)OO)O[O](90) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCC[O](189) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [O]O(13) + O(39) + CCC[O](189) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [OH](22) + O(39) + CCCO[O](166) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCC(170) <=> [CH2]CC(5) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CCOO(93) + CCCOO(174) <=> CCCO[O](166) + CCCOO(174) origin: H_Abstraction
rxn: CCCOO(174) + CCCOO(174) <=> O(39) + CCC[O](189) + CCCO[O](166) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 21 reactions that the original model does not have. ❌
rxn: [CH2]CCC(C)OO(32) <=> CCCC(C)O[O](20) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(32) <=> C[CH]CC(C)OO(31) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCC(C)OO(32) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(21) + [CH2]CCC(C)OO(32) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCC(CC)OO(41) <=> CCC(CC)O[O](36) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(42) <=> CCCCCO[O](37) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCC(C)OO(32) <=> CC(CCCOO)OO(121) origin: R_Recombination
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(42) <=> C[CH]CCCOO(63) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [OH](22) + CCCC(C)OO(24) <=> O(39) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: CCC(170) + [CH2]CCC(C)OO(32) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 205 species. ❌
Original model has 1590 reactions.
Test model has 1456 reactions. ❌
The original model has 10 species that the tested model does not have. ❌
spc: C=O(202)
spc: CC[CH]O(203)
spc: C[CH]CO(204)
spc: [CH2]CCO(205)
spc: C1COC1(206)
spc: [O]CCCO(207)
spc: CCOO(208)
spc: [O]OCCCOO(209)
spc: C[CH]OOCCC(210)
spc: CCCOC(C)O
The tested model has 1 species that the original model does not have. ❌
spc: CC([O])CCCO(144)
The original model has 180 reactions that the tested model does not have. ❌
rxn: [OH](22) + CCC[O](189) <=> CCCOO(174) origin: R_Recombination
rxn: [O]O(13) + [CH2]CCOO(93) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + [CH2]CCCC(12) origin: H_Abstraction
rxn: OO(21) + [CH2]CCOO(93) <=> [O]O(13) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CCOO(93) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(93) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(93) + CCCCCOO(41) <=> CCCOO(174) + CCCCCO[O](36) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCC[O](189) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCCO[O](166) + CCCC(C)[O](38) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCC(CC)OO(42) <=> O(39) + CCC[O](189) + CCC(CC)O[O](37) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCCCOO(41) <=> O(39) + CCC[O](189) + CCCCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCCCCOO(41) <=> CCCOO(174) + C[CH]CCCOO(60) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(39) + CCC[O](189) + CC(CC(C)OO)O[O](90) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCC[O](189) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [O]O(13) + O(39) + CCC[O](189) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [OH](22) + O(39) + CCCO[O](166) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCC(170) <=> [CH2]CC(5) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CCOO(93) + CCCOO(174) <=> CCCO[O](166) + CCCOO(174) origin: H_Abstraction
rxn: CCCOO(174) + CCCOO(174) <=> O(39) + CCC[O](189) + CCCO[O](166) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(31) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(60) origin: intra_H_migration
rxn: [CH2](3) + CC[O](169) <=> CCC[O](189) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC[O](169) <=> CCC[O](189) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCC=O(190) <=> CCC[O](189) origin: R_Addition_MultipleBond
rxn: C=O(202) + C[CH2](6) <=> CCC[O](189) origin: R_Addition_MultipleBond
rxn: CCC[O](189) <=> CC[CH]O(203) origin: intra_H_migration
rxn: C[CH]CO(204) <=> CCC[O](189) origin: intra_H_migration
rxn: [CH2]CCO(205) <=> CCC[O](189) origin: intra_H_migration
rxn: [CH2]CCOO(93) <=> [OH](22) + C1COC1(206) origin: Cyclic_Ether_Formation
rxn: [H](8) + C=CCOO(140) <=> [CH2]CCOO(93) origin: R_Addition_MultipleBond
rxn: [CH2]OO(94) + C=C(33) <=> [CH2]CCOO(93) origin: R_Addition_MultipleBond
rxn: [CH2]CCOO(93) <=> C[CH]COO(185) origin: intra_H_migration
rxn: CC[CH]OO(87) <=> [CH2]CCOO(93) origin: intra_H_migration
rxn: [CH2]CCOO(93) <=> [O]CCCO(207) origin: intra_OH_migration
rxn: [CH2](3) + CCOO(208) <=> CCCOO(174) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(208) <=> CCCOO(174) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCO[O](166) <=> CCCOO(174) origin: R_Recombination
rxn: [CH2]OO(94) + C[CH2](6) <=> CCCOO(174) origin: R_Recombination
rxn: [CH3](10) + [CH2]COO(92) <=> CCCOO(174) origin: R_Recombination
rxn: [H](8) + C[CH]COO(185) <=> CCCOO(174) origin: R_Recombination
rxn: [H](8) + CC[CH]OO(87) <=> CCCOO(174) origin: R_Recombination
rxn: [H](8) + [CH2]CCOO(93) <=> CCCOO(174) origin: R_Recombination
rxn: oxygen(1) + CCC[O](189) <=> [O]O(13) + CCC=O(190) origin: Disproportionation
rxn: oxygen(1) + CCC[O](189) <=> CCCOO[O](200) origin: R_Recombination
rxn: oxygen(1) + [CH2]CCOO(93) <=> [O]O(13) + C=CCOO(140) origin: Disproportionation
rxn: oxygen(1) + [CH2]CCOO(93) <=> [O]OCCCOO(209) origin: R_Recombination
rxn: [O]O(13) + C[CH]COO(185) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]OO(87) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: CCC[O](189) + pentane(2) <=> CCCO(192) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC[O](189) + pentane(2) <=> CCCO(192) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[O](189) + pentane(2) <=> CCCO(192) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](189) <=> OO(21) + CCC=O(190) origin: Disproportionation
rxn: [O]O(13) + CCC[O](189) <=> oxygen(1) + CCCO(192) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](189) <=> CCCOOO(201) origin: R_Recombination
rxn: OO(21) + C[CH]COO(185) <=> [O]O(13) + CCCOO(174) origin: H_Abstraction
rxn: [O]O(13) + CCCOO(174) <=> OO(21) + CC[CH]OO(87) origin: H_Abstraction
rxn: C[CH]COO(185) + pentane(2) <=> CCCOO(174) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]OO(87) + pentane(2) <=> CCCOO(174) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)O[O](20) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]COO(185) + CCCC(C)OO(24) <=> CCCOO(174) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[CH]OO(87) + CCCC(C)OO(24) <=> CCCOO(174) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCCC(12) <=> C[CH]COO(185) + pentane(2) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCCC(12) <=> CC[CH]OO(87) + pentane(2) origin: H_Abstraction
rxn: C[CH]COO(185) + pentane(2) <=> CCCOO(174) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCOO(174) + CC[CH]CC(7) <=> CC[CH]OO(87) + pentane(2) origin: H_Abstraction
rxn: CCC[O](189) + CC=CCC(16) <=> CCCO(192) + C[CH]C=CC(49) origin: H_Abstraction
rxn: CCC[O](189) + CC=CCC(16) <=> CCCO(192) + [CH2]CC=CC(50) origin: H_Abstraction
rxn: CCC[O](189) + CC=CCC(16) <=> CCCO(192) + [CH2]C=CCC(52) origin: H_Abstraction
rxn: CCCO(192) + CC=[C]CC(53) <=> CCC[O](189) + CC=CCC(16) origin: H_Abstraction
rxn: CCCO(192) + C[C]=CCC(54) <=> CCC[O](189) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH]COO(185) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(87) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(185) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(87) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](189) + CCCCCO[O](36) <=> CCC=O(190) + CCCCCOO(41) origin: Disproportionation
rxn: C[CH]COO(185) + CCCCCOO(41) <=> CCCOO(174) + CCCCCO[O](36) origin: H_Abstraction
rxn: CC[CH]OO(87) + CCCCCOO(41) <=> CCCOO(174) + CCCCCO[O](36) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)O[O](37) <=> CCC=O(190) + CCC(CC)OO(42) origin: Disproportionation
rxn: C[CH]COO(185) + CCC(CC)OO(42) <=> CCCOO(174) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: CC[CH]OO(87) + CCC(CC)OO(42) <=> CCCOO(174) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + CCC[C](C)OO(78) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + CC[CH]C(C)OO(29) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + [CH2]C(CCC)OO(30) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + CCC[C](C)OO(78) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + CC[CH]C(C)OO(29) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]C(CCC)OO(30) <=> [CH2]CCOO(93) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCC(C)OO(32) <=> [CH2]CCOO(93) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]COO(185) + CCCC(C)OO(24) <=> CCCOO(174) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CC[CH]OO(87) + CCCC(C)OO(24) <=> CCCOO(174) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)OO(42) <=> CCCO(192) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)OO(42) <=> CCCO(192) + CC[C](CC)OO(88) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)OO(42) <=> CCCO(192) + C[CH]C(CC)OO(63) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)OO(42) <=> CCCO(192) + [CH2]CC(CC)OO(64) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + CC[C](CC)OO(88) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + C[CH]C(CC)OO(63) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + [CH2]CC(CC)OO(64) origin: H_Abstraction
rxn: CCCOO(174) + CCC(CC)OO(42) <=> O(39) + CCCO[O](166) + CCC([O])CC(69) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + CCCCCO[O](36) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + CC[CH]CCOO(59) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + CCC[CH]COO(58) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + C[CH]CCCOO(60) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + CCCC[CH]OO(96) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + [CH2]CCCCOO(61) origin: H_Abstraction
rxn: CCCOO(174) + CCCCCOO(41) <=> O(39) + CCCO[O](166) + CCCCC[O](67) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]COO(185) + CCCCCOO(41) <=> CCCOO(174) + C[CH]CCCOO(60) origin: H_Abstraction
rxn: CC[CH]OO(87) + CCCCCOO(41) <=> CCCOO(174) + C[CH]CCCOO(60) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)O[O](90) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[CH]COO(185) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: CC[CH]OO(87) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: C[CH]COO(185) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CC[CH]OO(87) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)OO(109) <=> CCCO(192) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)OO(109) <=> CCCO(192) + C[C](CC(C)OO)OO(120) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)OO(109) <=> CCCO(192) + CC([CH]C(C)OO)OO(106) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)OO(109) <=> CCCO(192) + [CH2]C(CC(C)OO)OO(107) origin: H_Abstraction
rxn: CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(39) + CCCO[O](166) + CC([O])CC(C)OO(110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC(CCCO[O])OO(117) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + C[C](CCCOO)OO(132) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC([CH]CCOO)OO(113) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC(C[CH]COO)OO(115) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC(CC[CH]OO)OO(133) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + [CH2]C(CCCOO)OO(114) origin: H_Abstraction
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCC[O](189) + CC(CCCO[O])OO(117) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCCO[O](166) + CC([O])CCCOO(123) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCCO[O](166) + CC(CCC[O])OO(130) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO(192) <=> OO(21) + CCC[O](189) origin: H_Abstraction
rxn: [OH](22) + CCCO(192) <=> O(39) + CCC[O](189) origin: H_Abstraction
rxn: CC=O(146) + CCC[O](189) <=> C=C[O](158) + CCCO(192) origin: H_Abstraction
rxn: CC=O(146) + CCC[O](189) <=> C[C]=O(159) + CCCO(192) origin: H_Abstraction
rxn: CC=O(146) + CCC[O](189) <=> C[CH]OOCCC(210) origin: R_Addition_MultipleBond
rxn: CC=O(146) + CCC[O](189) <=> CCCOC(C)[O](211) origin: R_Addition_MultipleBond
rxn: C[CH]O(168) + CCCO[O](166) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: C[CH]O(168) + C[CH]COO(185) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: C[CH]O(168) + CC[CH]OO(87) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: C[CH]O(168) + [CH2]CCOO(93) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: CC[O](169) + CCCO[O](166) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: CC[O](169) + C[CH]COO(185) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: CC[O](169) + CC[CH]OO(87) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: CC[O](169) + [CH2]CCOO(93) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(174) <=> C[CH]COO(185) + CCC(170) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(174) <=> CC[CH]OO(87) + CCC(170) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCC(C)O(151) <=> CCCO[O](166) + CCCC(C)O(43) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCC(C)O(151) <=> C[CH]COO(185) + CCCC(C)O(43) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCC(C)O(151) <=> CC[CH]OO(87) + CCCC(C)O(43) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)O(43) <=> CCCOO(174) + [CH2]CCC(C)O(151) origin: H_Abstraction
rxn: C=CC(18) + CCC[O](189) <=> [CH2]C=C(181) + CCCO(192) origin: H_Abstraction
rxn: C=[C]C(182) + CCCO(192) <=> C=CC(18) + CCC[O](189) origin: H_Abstraction
rxn: [CH]=CC(48) + CCCO(192) <=> C=CC(18) + CCC[O](189) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]COO(185) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]OO(87) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]C(160) + CCCO[O](166) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]C(160) + C[CH]COO(185) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]C(160) + CC[CH]OO(87) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]C(160) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]COO(185) + CCCOO(174) <=> CCCO[O](166) + CCCOO(174) origin: H_Abstraction
rxn: CC[CH]OO(87) + CCCOO(174) <=> CCCO[O](166) + CCCOO(174) origin: H_Abstraction
rxn: C[CH]C(160) + CCCO(192) <=> CCC[O](189) + CCC(170) origin: H_Abstraction
rxn: CCC[O](189) + CCC(170) <=> [CH2]CC(5) + CCCO(192) origin: H_Abstraction
rxn: CCC[O](189) + CCC[O](189) <=> CCC=O(190) + CCCO(192) origin: Disproportionation
rxn: CCC[O](189) + CCCOO(174) <=> CCCO[O](166) + CCCO(192) origin: H_Abstraction
rxn: CCC[O](189) + CCCOO(174) <=> C[CH]COO(185) + CCCO(192) origin: H_Abstraction
rxn: CCC[O](189) + CCCOO(174) <=> CC[CH]OO(87) + CCCO(192) origin: H_Abstraction
rxn: CCC[O](189) + CCCOO(174) <=> [CH2]CCOO(93) + CCCO(192) origin: H_Abstraction
rxn: [O]OO(153) + CCCO[O](166) <=> oxygen(1) + [O]O(13) + CCC[O](189) origin: Peroxyl_Disproportionation
rxn: CCCO[O](166) + CCCC(C)OO[O](44) <=> oxygen(1) + CCC[O](189) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCO[O](166) + CCCCCOO[O](72) <=> oxygen(1) + CCC[O](189) + CCCCCO[O](36) origin: Peroxyl_Disproportionation
rxn: CCCO[O](166) + CCC(CC)OO[O](73) <=> oxygen(1) + CCC[O](189) + CCC(CC)O[O](37) origin: Peroxyl_Disproportionation
rxn: CCO[O](179) + CCCOO[O](200) <=> oxygen(1) + CC=O(146) + CCCOO(174) origin: Peroxyl_Termination
The tested model has 46 reactions that the original model does not have. ❌
rxn: [O]OO(25) + [O]OO(25) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: [O]OO(25) + CCCC(C)OO[O](44) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: [O]OO(25) + CCC(CC)OO[O](72) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](36) origin: Peroxyl_Disproportionation
rxn: [O]OO(25) + CCCCCOO[O](73) <=> oxygen(1) + [O]O(13) + CCCCCO[O](37) origin: Peroxyl_Disproportionation
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
rxn: [O]O(13) + [O]OO(25) <=> oxygen(1) + [OH](22) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + [CH2]CCCOO(106) <=> [CH2]CCC(C)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2]CCC(C)OO(32) <=> [OH](22) + CC1CCCO1(93) origin: Cyclic_Ether_Formation
rxn: [H](8) + C=CCC(C)OO(78) <=> [CH2]CCC(C)OO(32) origin: R_Addition_MultipleBond
rxn: C=C(34) + [CH2]C(C)OO(85) <=> [CH2]CCC(C)OO(32) origin: R_Addition_MultipleBond
rxn: [CH2]CCC(C)OO(32) <=> CC[CH]C(C)OO(29) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(32) <=> CCC[C](C)OO(84) origin: intra_H_migration
rxn: [CH2]C(CCC)OO(30) <=> [CH2]CCC(C)OO(32) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(32) <=> CC([O])CCCO(144) origin: intra_OH_migration
rxn: oxygen(1) + [CH2]CCC(C)OO(32) <=> [O]O(13) + C=CCC(C)OO(78) origin: Disproportionation
rxn: oxygen(1) + [CH2]CCC(C)OO(32) <=> CC(CCCO[O])OO(120) origin: R_Recombination
rxn: CC=CCC(16) + [CH2]CCC(C)OO(32) <=> C[CH]C=CC(52) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC=CC(53) + CCCC(C)OO(24) <=> CC=CCC(16) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCC(C)OO(32) <=> [CH2]C=CCC(55) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC=[C]CC(56) + CCCC(C)OO(24) <=> CC=CCC(16) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: C[C]=CCC(57) + CCCC(C)OO(24) <=> CC=CCC(16) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCC(C)OO(24) <=> CCC[C](C)OO(84) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(30) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(32) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCC(CC)OO(41) <=> CC[C](CC)OO(88) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCC(CC)OO(41) <=> C[CH]C(CC)OO(46) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCC(CC)OO(41) <=> [CH2]CC(CC)OO(47) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(42) <=> CC[CH]CCOO(62) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(42) <=> CCC[CH]COO(61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(42) <=> CCCC[CH]OO(107) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCCOO(64) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(32) + CCCCCOO(42) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CC(C)OO)OO(109) <=> C[C](CC(C)OO)OO(113) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CC(C)OO)OO(109) <=> CC([CH]C(C)OO)OO(102) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(103) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(32) + CC(CC(C)OO)OO(109) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCO[O])OO(120) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> C[C](CCCOO)OO(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC([CH]CCOO)OO(116) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CC[CH]OO)OO(133) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCCOO)OO(117) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCCC(C)[O](38) + [CH2]CCC(C)OO(32) <=> CCCC(C)=O(28) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)[O](38) + [CH2]CCC(C)OO(32) <=> C=CCC(C)OO(78) + CCCC(C)O(43) origin: Disproportionation
rxn: CC=O(147) + [CH2]CCC(C)OO(32) <=> C=C[O](158) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC=O(147) + [CH2]CCC(C)OO(32) <=> C[C]=O(159) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCC(C)OO(32) <=> CCC(170) + C=CCC(C)OO(78) origin: Disproportionation
rxn: CCC(170) + [CH2]CCC(C)OO(32) <=> C[CH]C(165) + CCCC(C)OO(24) origin: H_Abstraction

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](36) + 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):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
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,'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.

Details

Observables Test Case: liquid_oxidation Comparison

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

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:02
Reference: Memory used: 852.87 MB
Current: Memory used: 853.86 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. ✅

Details

Observables Test Case: NC Comparison

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

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:39
Current: Execution time (DD:HH:MM:SS): 00:00:01:42
Reference: Memory used: 738.31 MB
Current: Memory used: 747.43 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 Failed Edge Comparison ❌

Original model has 230 species.
Test model has 229 species. ❌
Original model has 1526 reactions.
Test model has 1525 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: O=O(42)
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + OH(5) <=> O=O(42) + OH(5) origin: R_Recombination

Details

Observables Test Case: Oxidation Comparison

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

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:38
Current: Execution time (DD:HH:MM:SS): 00:00:00:38
Reference: Memory used: 848.67 MB
Current: Memory used: 853.34 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 88 species. ❌
Original model has 227 reactions.
Test model has 226 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: O=O(46)
The original model has 2 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
rxn: O2(2) + OH(5) <=> O=O(46) + OH(5) origin: R_Recombination
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

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 ❌

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: 934.92 MB
Current: Memory used: 951.21 MB

superminimal Failed Core Comparison ❌

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 20 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + [OH](5) <=> O=O(11) + [OH](5) origin: R_Recombination

superminimal Failed Edge Comparison ❌

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 27 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + [OH](5) <=> O=O(11) + [OH](5) origin: R_Recombination

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:39
Current: Execution time (DD:HH:MM:SS): 00:00:02:19
Reference: Memory used: 2498.51 MB
Current: Memory used: 2321.44 MB

RMS_constantVIdealGasReactor_superminimal Failed Core Comparison ❌

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 18 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + [OH](5) <=> O=O(11) + [OH](5) origin: R_Recombination

RMS_constantVIdealGasReactor_superminimal Failed Edge Comparison ❌

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 18 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + [OH](5) <=> O=O(11) + [OH](5) origin: R_Recombination

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

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

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:09:01
Current: Execution time (DD:HH:MM:SS): 00:00:14:25
Reference: Memory used: 2623.25 MB
Current: Memory used: 3076.04 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 128 reactions.
Test model has 149 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CCH2
spc: C=CCC(C)OO(89)
The tested model has 2 species that the original model does not have. ❌
spc: CC=O(93)
spc: [CH2]CCC(C)O(99)
The original model has 2 reactions that the tested model does not have. ❌
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
The tested model has 23 reactions that the original model does not have. ❌
rxn: CCC(CC)O[O](20) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
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: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(18) origin: Disproportionation
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [OH](25) + CCC(CC)OO(24) <=> O(42) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> O(42) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> O(42) + [CH2]CC(CC)OO(32) 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(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) 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(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 90 species.
Test model has 100 species. ❌
Original model has 316 reactions.
Test model has 389 reactions. ❌
The tested model has 10 species that the original model does not have. ❌
spc: [O]OO(28)
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)
The original model has 1 reactions that the tested model does not have. ❌
rxn: [H](8) + [OH](26) <=> O(42) origin: R_Recombination
The tested model has 74 reactions that the original model does not have. ❌
rxn: CCC(CC)O[O](20) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
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: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(18) origin: Disproportionation
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [OH](25) + CCC(CC)OO(24) <=> O(42) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> O(42) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> O(42) + [CH2]CC(CC)OO(32) 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(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) 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(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [O]OO(28) + [O]OO(28) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: [O]OO(28) + CCC(CC)OO[O](48) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](20) origin: Peroxyl_Disproportionation
rxn: [O]OO(28) + CCCC(C)OO[O](49) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](22) origin: Peroxyl_Disproportionation
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCC[C](C)OO(57) + 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: [CH2]C(CCC)OO(36) + 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: [CH2](3) + CCCC[O](91) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](92) <=> 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: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> CCC[C](C)O(95) origin: intra_H_migration
rxn: CC[CH]C(C)O(96) <=> CCCC(C)[O](44) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> [CH2]C(O)CCC(97) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> C[CH]CC(C)O(98) 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: 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: CCC[CH]COO(63) + 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: [OH](25) + CCC(CC)OO(24) <=> O(42) + CC[C](CC)OO(52) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(24) <=> O(42) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(24) <=> CC[C](CC)OO(52) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(31) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> O(42) + CCC[C](C)OO(57) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> O(42) + CC[CH]C(C)OO(35) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> O(42) + [CH2]C(CCC)OO(36) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(27) <=> O(42) + [CH2]CCC(C)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(27) <=> CCC[C](C)OO(57) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(27) <=> CC[CH]C(C)OO(35) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(27) <=> [CH2]C(CCC)OO(36) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(27) <=> [CH2]CCC(C)OO(38) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) 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(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(65) + 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(66) + CCCC(C)O(47) origin: H_Abstraction

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

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

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

rwest

I suggest adding a long and short description, to set a good impression. (The note in the git commit and PR comment is appreciated, but could take effort to track down.)

rwest · 2026-03-25T19:46:38Z

input/kinetics/families/R_Recombination/groups.py

+    shortDesc = u"""""",
+    longDesc =
+u"""
+


Maybe put a note about why in the longDesc?

Forbid this species because it decays and gives you O2 + OH <=> O2(singlet) + OH even if you have forbidden singlet O2 in your mechanism

github-actions · 2026-03-26T20:06:02Z

Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:52
Reference: Memory used: 750.98 MB
Current: Memory used: 780.84 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(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,4-Cyclohexadiene) - 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(Cyclopropane) - ring(Cyclopentane) + 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]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(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,3-Cyclohexadiene) - 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(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)

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]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]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

Details

Observables Test Case: Aromatics Comparison

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

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:56
Current: Execution time (DD:HH:MM:SS): 00:00:01:43
Reference: Memory used: 851.41 MB
Current: Memory used: 857.87 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 35 species. ❌
Original model has 241 reactions.
Test model has 212 reactions. ❌
The original model has 3 species that the tested model does not have. ❌
spc: [CH2]CCOO(93)
spc: CCCOO(174)
spc: CCCO
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CCC(C)OO(32)
The original model has 50 reactions that the tested model does not have. ❌
rxn: [O]O(13) + CCCO[O](167) <=> oxygen(1) + [OH](22) + CCC[O](189) origin: Peroxyl_Disproportionation
rxn: CCCO[O](167) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](189) + CCCC(C)[O](38) origin: Peroxyl_Disproportionation
rxn: CCCO[O](167) + CCCO[O](167) <=> oxygen(1) + CCC[O](189) + CCC[O](189) origin: Peroxyl_Disproportionation
rxn: CCCO[O](167) <=> [CH2]CCOO(93) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(174) origin: R_Recombination
rxn: CCCOO(174) + CC[CH]CC(7) <=> CCCO[O](167) + pentane(2) origin: H_Abstraction
rxn: CCCOO(174) + C[CH]CCC(11) <=> CCCO[O](167) + pentane(2) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCCC(12) <=> CCCO[O](167) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CCCO[O](167) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: CCCO[O](167) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](167) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CCCOO(174) + CCC(CC)O[O](37) <=> CCCO[O](167) + CCC(CC)OO(42) origin: H_Abstraction
rxn: CCCOO(174) + CCCC(C)O[O](20) <=> CCCO[O](167) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(174) + C[CH]CC(C)OO(31) <=> CCCO[O](167) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(174) + CCCCCO[O](36) <=> CCCO[O](167) + CCCCCOO(41) origin: H_Abstraction
rxn: CCCOO(174) + C[CH]CCCOO(63) <=> CCCO[O](167) + CCCCCOO(41) origin: H_Abstraction
rxn: CCCO[O](167) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](167) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCCOO(174) + CC(C[CH]COO)OO(115) <=> CCCO[O](167) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: OO(21) + CCCO[O](167) <=> [O]O(13) + CCCOO(174) origin: H_Abstraction
rxn: [OH](22) + CCCOO(174) <=> O(39) + CCCO[O](167) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](167) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(174) <=> CCCO[O](167) + CCC(170) origin: H_Abstraction
rxn: [OH](22) + CCC[O](189) <=> CCCOO(174) origin: R_Recombination
rxn: [O]O(13) + [CH2]CCOO(93) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + [CH2]CCCC(12) origin: H_Abstraction
rxn: OO(21) + [CH2]CCOO(93) <=> [O]O(13) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: [CH2]CCOO(93) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(93) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(93) + CCCCCOO(41) <=> CCCOO(174) + CCCCCO[O](36) origin: H_Abstraction
rxn: CCCOO(174) + CCC(CC)OO(42) <=> O(39) + CCC[O](189) + CCC(CC)O[O](37) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCC[O](189) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCCO[O](167) + CCCC(C)[O](38) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCCCOO(41) <=> O(39) + CCC[O](189) + CCCCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCCCCOO(41) <=> CCCOO(174) + C[CH]CCCOO(63) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(39) + CCC[O](189) + CC(CC(C)OO)O[O](90) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCC[O](189) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [O]O(13) + O(39) + CCC[O](189) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [OH](22) + O(39) + CCCO[O](167) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCC(170) <=> [CH2]CC(5) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CCOO(93) + CCCOO(174) <=> CCCO[O](167) + CCCOO(174) origin: H_Abstraction
rxn: CCCOO(174) + CCCOO(174) <=> O(39) + CCC[O](189) + CCCO[O](167) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 21 reactions that the original model does not have. ❌
rxn: [CH2]CCC(C)OO(32) <=> CCCC(C)O[O](20) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(32) <=> C[CH]CC(C)OO(31) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCC(C)OO(32) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(21) + [CH2]CCC(C)OO(32) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(41) <=> CCCCCO[O](36) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(32) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [OH](22) + CCCC(C)OO(24) <=> O(39) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCC(C)OO(32) <=> CC(CCCOO)OO(121) origin: R_Recombination
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(41) <=> C[CH]CCCOO(48) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC(170) + [CH2]CCC(C)OO(32) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 205 species. ❌
Original model has 1590 reactions.
Test model has 1459 reactions. ❌
The original model has 10 species that the tested model does not have. ❌
spc: C=O(202)
spc: CC[CH]O(203)
spc: C[CH]CO(204)
spc: [CH2]CCO(205)
spc: C1COC1(206)
spc: [O]CCCO(207)
spc: CCOO(208)
spc: [O]OCCCOO(209)
spc: C[CH]OOCCC(210)
spc: CCCOC(C)O
The tested model has 1 species that the original model does not have. ❌
spc: CC([O])CCCO(152)
The original model has 179 reactions that the tested model does not have. ❌
rxn: [OH](22) + CCC[O](189) <=> CCCOO(174) origin: R_Recombination
rxn: [O]O(13) + [CH2]CCOO(93) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CCOO(93) + pentane(2) <=> CCCOO(174) + [CH2]CCCC(12) origin: H_Abstraction
rxn: OO(21) + [CH2]CCOO(93) <=> [O]O(13) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: [CH2]CCOO(93) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(93) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(93) + CCCCCOO(41) <=> CCCOO(174) + CCCCCO[O](36) origin: H_Abstraction
rxn: CCCOO(174) + CCC(CC)OO(42) <=> O(39) + CCC[O](189) + CCC(CC)O[O](37) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCC[O](189) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(39) + CCCO[O](167) + CCCC(C)[O](38) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCCCOO(41) <=> O(39) + CCC[O](189) + CCCCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCCCCOO(41) <=> CCCOO(174) + C[CH]CCCOO(63) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(39) + CCC[O](189) + CC(CC(C)OO)O[O](90) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCC[O](189) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [O]O(13) + O(39) + CCC[O](189) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [OH](22) + O(39) + CCCO[O](167) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCC(170) <=> [CH2]CC(5) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CCOO(93) + CCCOO(174) <=> CCCO[O](167) + CCCOO(174) origin: H_Abstraction
rxn: CCCOO(174) + CCCOO(174) <=> O(39) + CCC[O](189) + CCCO[O](167) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(31) <=> CCC[C](C)OO(81) origin: intra_H_migration
rxn: [CH2](3) + CC[O](169) <=> CCC[O](189) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC[O](169) <=> CCC[O](189) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCC=O(190) <=> CCC[O](189) origin: R_Addition_MultipleBond
rxn: C=O(202) + C[CH2](6) <=> CCC[O](189) origin: R_Addition_MultipleBond
rxn: CCC[O](189) <=> CC[CH]O(203) origin: intra_H_migration
rxn: C[CH]CO(204) <=> CCC[O](189) origin: intra_H_migration
rxn: [CH2]CCO(205) <=> CCC[O](189) origin: intra_H_migration
rxn: [CH2]CCOO(93) <=> [OH](22) + C1COC1(206) origin: Cyclic_Ether_Formation
rxn: [H](8) + C=CCOO(135) <=> [CH2]CCOO(93) origin: R_Addition_MultipleBond
rxn: [CH2]OO(94) + C=C(33) <=> [CH2]CCOO(93) origin: R_Addition_MultipleBond
rxn: [CH2]CCOO(93) <=> C[CH]COO(185) origin: intra_H_migration
rxn: CC[CH]OO(75) <=> [CH2]CCOO(93) origin: intra_H_migration
rxn: [CH2]CCOO(93) <=> [O]CCCO(207) origin: intra_OH_migration
rxn: [CH2](3) + CCOO(208) <=> CCCOO(174) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(208) <=> CCCOO(174) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCO[O](167) <=> CCCOO(174) origin: R_Recombination
rxn: [CH2]OO(94) + C[CH2](6) <=> CCCOO(174) origin: R_Recombination
rxn: [CH3](10) + [CH2]COO(92) <=> CCCOO(174) origin: R_Recombination
rxn: [H](8) + C[CH]COO(185) <=> CCCOO(174) origin: R_Recombination
rxn: [H](8) + CC[CH]OO(75) <=> CCCOO(174) origin: R_Recombination
rxn: [H](8) + [CH2]CCOO(93) <=> CCCOO(174) origin: R_Recombination
rxn: oxygen(1) + CCC[O](189) <=> [O]O(13) + CCC=O(190) origin: Disproportionation
rxn: oxygen(1) + CCC[O](189) <=> CCCOO[O](200) origin: R_Recombination
rxn: oxygen(1) + [CH2]CCOO(93) <=> [O]O(13) + C=CCOO(135) origin: Disproportionation
rxn: oxygen(1) + [CH2]CCOO(93) <=> [O]OCCCOO(209) origin: R_Recombination
rxn: [O]O(13) + C[CH]COO(185) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]OO(75) <=> oxygen(1) + CCCOO(174) origin: H_Abstraction
rxn: CCC[O](189) + pentane(2) <=> CCCO(192) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC[O](189) + pentane(2) <=> CCCO(192) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[O](189) + pentane(2) <=> CCCO(192) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](189) <=> OO(21) + CCC=O(190) origin: Disproportionation
rxn: [O]O(13) + CCC[O](189) <=> oxygen(1) + CCCO(192) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](189) <=> CCCOOO(201) origin: R_Recombination
rxn: OO(21) + C[CH]COO(185) <=> [O]O(13) + CCCOO(174) origin: H_Abstraction
rxn: [O]O(13) + CCCOO(174) <=> OO(21) + CC[CH]OO(75) origin: H_Abstraction
rxn: C[CH]COO(185) + pentane(2) <=> CCCOO(174) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]OO(75) + pentane(2) <=> CCCOO(174) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)O[O](20) <=> CCC=O(190) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]COO(185) + CCCC(C)OO(24) <=> CCCOO(174) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[CH]OO(75) + CCCC(C)OO(24) <=> CCCOO(174) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCCC(12) <=> C[CH]COO(185) + pentane(2) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCCC(12) <=> CC[CH]OO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]COO(185) + pentane(2) <=> CCCOO(174) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCOO(174) + CC[CH]CC(7) <=> CC[CH]OO(75) + pentane(2) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)O[O](37) <=> CCC=O(190) + CCC(CC)OO(42) origin: Disproportionation
rxn: C[CH]COO(185) + CCC(CC)OO(42) <=> CCCOO(174) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: CC[CH]OO(75) + CCC(CC)OO(42) <=> CCCOO(174) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: CCC[O](189) + CC=CCC(16) <=> CCCO(192) + C[CH]C=CC(52) origin: H_Abstraction
rxn: CCC[O](189) + CC=CCC(16) <=> CCCO(192) + [CH2]CC=CC(53) origin: H_Abstraction
rxn: CCC[O](189) + CC=CCC(16) <=> CCCO(192) + [CH2]C=CCC(55) origin: H_Abstraction
rxn: CCCO(192) + CC=[C]CC(56) <=> CCC[O](189) + CC=CCC(16) origin: H_Abstraction
rxn: CCCO(192) + C[C]=CCC(57) <=> CCC[O](189) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH]COO(185) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(75) + C[CH]CCC(11) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(185) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(75) + CC[CH]CC(7) <=> CCCOO(174) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](189) + CCCCCO[O](36) <=> CCC=O(190) + CCCCCOO(41) origin: Disproportionation
rxn: C[CH]COO(185) + CCCCCOO(41) <=> CCCOO(174) + CCCCCO[O](36) origin: H_Abstraction
rxn: CC[CH]OO(75) + CCCCCOO(41) <=> CCCOO(174) + CCCCCO[O](36) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)OO(42) <=> CCCO(192) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)OO(42) <=> CCCO(192) + CC[C](CC)OO(76) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)OO(42) <=> CCCO(192) + C[CH]C(CC)OO(46) origin: H_Abstraction
rxn: CCC[O](189) + CCC(CC)OO(42) <=> CCCO(192) + [CH2]CC(CC)OO(47) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + CC[C](CC)OO(76) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + C[CH]C(CC)OO(46) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCC(CC)OO(42) <=> CCCOO(174) + [CH2]CC(CC)OO(47) origin: H_Abstraction
rxn: CCCOO(174) + CCC(CC)OO(42) <=> O(39) + CCCO[O](167) + CCC([O])CC(67) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + CCC[C](C)OO(81) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + CC[CH]C(C)OO(29) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + [CH2]C(CCC)OO(30) origin: H_Abstraction
rxn: CCC[O](189) + CCCC(C)OO(24) <=> CCCO(192) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + CCC[C](C)OO(81) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)OO(24) <=> CCCOO(174) + CC[CH]C(C)OO(29) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]C(CCC)OO(30) <=> [CH2]CCOO(93) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCC(C)OO(32) <=> [CH2]CCOO(93) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]COO(185) + CCCC(C)OO(24) <=> CCCOO(174) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CC[CH]OO(75) + CCCC(C)OO(24) <=> CCCOO(174) + C[CH]CC(C)OO(31) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + CCCCCO[O](36) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + CC[CH]CCOO(62) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + CCC[CH]COO(61) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + C[CH]CCCOO(63) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + CCCC[CH]OO(96) origin: H_Abstraction
rxn: CCC[O](189) + CCCCCOO(41) <=> CCCO(192) + [CH2]CCCCOO(64) origin: H_Abstraction
rxn: CCCOO(174) + CCCCCOO(41) <=> O(39) + CCCO[O](167) + CCCCC[O](69) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]COO(185) + CCCCCOO(41) <=> CCCOO(174) + C[CH]CCCOO(63) origin: H_Abstraction
rxn: CC[CH]OO(75) + CCCCCOO(41) <=> CCCOO(174) + C[CH]CCCOO(63) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)O[O](90) <=> CCC=O(190) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[CH]COO(185) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: CC[CH]OO(75) + CC(CC(C)OO)OO(109) <=> CCCOO(174) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: C[CH]COO(185) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CC[CH]OO(75) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)OO(109) <=> CCCO(192) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)OO(109) <=> CCCO(192) + C[C](CC(C)OO)OO(120) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)OO(109) <=> CCCO(192) + CC([CH]C(C)OO)OO(106) origin: H_Abstraction
rxn: CCC[O](189) + CC(CC(C)OO)OO(109) <=> CCCO(192) + [CH2]C(CC(C)OO)OO(107) origin: H_Abstraction
rxn: CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(39) + CCCO[O](167) + CC([O])CC(C)OO(110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC(CCCO[O])OO(117) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + C[C](CCCOO)OO(141) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC([CH]CCOO)OO(113) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC(C[CH]COO)OO(115) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + CC(CC[CH]OO)OO(142) origin: H_Abstraction
rxn: CCC[O](189) + CC(CCCOO)OO(121) <=> CCCO(192) + [CH2]C(CCCOO)OO(114) origin: H_Abstraction
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCC[O](189) + CC(CCCO[O])OO(117) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCCO[O](167) + CC([O])CCCOO(123) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(39) + CCCO[O](167) + CC(CCC[O])OO(139) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO(192) <=> OO(21) + CCC[O](189) origin: H_Abstraction
rxn: [OH](22) + CCCO(192) <=> O(39) + CCC[O](189) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCC(C)O(151) <=> CCCO[O](167) + CCCC(C)O(43) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCC(C)O(151) <=> C[CH]COO(185) + CCCC(C)O(43) origin: H_Abstraction
rxn: CCCOO(174) + [CH2]CCC(C)O(151) <=> CC[CH]OO(75) + CCCC(C)O(43) origin: H_Abstraction
rxn: [CH2]CCOO(93) + CCCC(C)O(43) <=> CCCOO(174) + [CH2]CCC(C)O(151) origin: H_Abstraction
rxn: CC=O(146) + CCC[O](189) <=> C=C[O](163) + CCCO(192) origin: H_Abstraction
rxn: CC=O(146) + CCC[O](189) <=> C[C]=O(164) + CCCO(192) origin: H_Abstraction
rxn: CC=O(146) + CCC[O](189) <=> C[CH]OOCCC(210) origin: R_Addition_MultipleBond
rxn: CC=O(146) + CCC[O](189) <=> CCCOC(C)[O](211) origin: R_Addition_MultipleBond
rxn: C[CH]O(168) + CCCO[O](167) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: C[CH]O(168) + C[CH]COO(185) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: C[CH]O(168) + CC[CH]OO(75) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: C[CH]O(168) + [CH2]CCOO(93) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: CC[O](169) + CCCO[O](167) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: CC[O](169) + C[CH]COO(185) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: CC[O](169) + CC[CH]OO(75) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: CC[O](169) + [CH2]CCOO(93) <=> CC=O(146) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(174) <=> C[CH]COO(185) + CCC(170) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(174) <=> CC[CH]OO(75) + CCC(170) origin: H_Abstraction
rxn: C=CC(18) + CCC[O](189) <=> [CH2]C=C(181) + CCCO(192) origin: H_Abstraction
rxn: C=[C]C(182) + CCCO(192) <=> C=CC(18) + CCC[O](189) origin: H_Abstraction
rxn: [CH]=CC(51) + CCCO(192) <=> C=CC(18) + CCC[O](189) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]COO(185) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]OO(75) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]C(165) + CCCO[O](167) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]C(165) + C[CH]COO(185) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]C(165) + CC[CH]OO(75) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]C(165) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: C[CH]COO(185) + CCCOO(174) <=> CCCO[O](167) + CCCOO(174) origin: H_Abstraction
rxn: CC[CH]OO(75) + CCCOO(174) <=> CCCO[O](167) + CCCOO(174) origin: H_Abstraction
rxn: C[CH]C(165) + CCCO(192) <=> CCC[O](189) + CCC(170) origin: H_Abstraction
rxn: CCC[O](189) + CCC(170) <=> [CH2]CC(5) + CCCO(192) origin: H_Abstraction
rxn: CCC[O](189) + CCC[O](189) <=> CCC=O(190) + CCCO(192) origin: Disproportionation
rxn: CCC[O](189) + CCCOO(174) <=> CCCO[O](167) + CCCO(192) origin: H_Abstraction
rxn: CCC[O](189) + CCCOO(174) <=> C[CH]COO(185) + CCCO(192) origin: H_Abstraction
rxn: CCC[O](189) + CCCOO(174) <=> CC[CH]OO(75) + CCCO(192) origin: H_Abstraction
rxn: CCC[O](189) + CCCOO(174) <=> [CH2]CCOO(93) + CCCO(192) origin: H_Abstraction
rxn: [O]OO(153) + CCCO[O](167) <=> oxygen(1) + [O]O(13) + CCC[O](189) origin: Peroxyl_Disproportionation
rxn: CCCO[O](167) + CCCC(C)OO[O](44) <=> oxygen(1) + CCC[O](189) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCO[O](167) + CCC(CC)OO[O](72) <=> oxygen(1) + CCC[O](189) + CCC(CC)O[O](37) origin: Peroxyl_Disproportionation
rxn: CCCO[O](167) + CCCCCOO[O](73) <=> oxygen(1) + CCC[O](189) + CCCCCO[O](36) origin: Peroxyl_Disproportionation
rxn: CCO[O](179) + CCCOO[O](200) <=> oxygen(1) + CC=O(146) + CCCOO(174) origin: Peroxyl_Termination
The tested model has 48 reactions that the original model does not have. ❌
rxn: [O]OO(25) + [O]OO(25) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: [O]OO(25) + CCCC(C)OO[O](44) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: [O]OO(25) + CCCCCOO[O](72) <=> oxygen(1) + [O]O(13) + CCCCCO[O](36) origin: Peroxyl_Disproportionation
rxn: [O]OO(25) + CCC(CC)OO[O](73) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](37) origin: Peroxyl_Disproportionation
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: [O]O(13) + [O]OO(25) <=> oxygen(1) + [OH](22) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + [CH2]CCCOO(101) <=> [CH2]CCC(C)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2]CCC(C)OO(32) <=> [OH](22) + CC1CCCO1(104) origin: Cyclic_Ether_Formation
rxn: [H](8) + C=CCC(C)OO(78) <=> [CH2]CCC(C)OO(32) origin: R_Addition_MultipleBond
rxn: C=C(33) + [CH2]C(C)OO(85) <=> [CH2]CCC(C)OO(32) origin: R_Addition_MultipleBond
rxn: [CH2]CCC(C)OO(32) <=> CC[CH]C(C)OO(29) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(32) <=> CCC[C](C)OO(84) origin: intra_H_migration
rxn: [CH2]C(CCC)OO(30) <=> [CH2]CCC(C)OO(32) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(32) <=> CC([O])CCCO(152) origin: intra_OH_migration
rxn: oxygen(1) + [CH2]CCC(C)OO(32) <=> [O]O(13) + C=CCC(C)OO(78) origin: Disproportionation
rxn: oxygen(1) + [CH2]CCC(C)OO(32) <=> CC(CCCO[O])OO(117) origin: R_Recombination
rxn: CC=CCC(16) + [CH2]CCC(C)OO(32) <=> C[CH]C=CC(54) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC=CC(55) + CCCC(C)OO(24) <=> CC=CCC(16) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCC(C)OO(32) <=> [CH2]C=CCC(57) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC=[C]CC(58) + CCCC(C)OO(24) <=> CC=CCC(16) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: C[C]=CCC(59) + CCCC(C)OO(24) <=> CC=CCC(16) + [CH2]CCC(C)OO(32) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCC(C)OO(24) <=> CCC[C](C)OO(84) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(30) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(32) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCC(CC)OO(42) <=> CC[C](CC)OO(88) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCC(CC)OO(42) <=> C[CH]C(CC)OO(63) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCC(CC)OO(42) <=> [CH2]CC(CC)OO(64) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(41) <=> CC[CH]CCOO(47) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(41) <=> CCC[CH]COO(46) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CCCCCOO(41) <=> CCCC[CH]OO(102) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCCOO(49) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(32) + CCCCCOO(41) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CC(C)OO)OO(109) <=> C[C](CC(C)OO)OO(120) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CC(C)OO)OO(109) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(32) + CC(CC(C)OO)OO(109) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCO[O])OO(117) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> C[C](CCCOO)OO(141) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC([CH]CCOO)OO(113) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CC[CH]OO)OO(142) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCCOO)OO(114) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(32) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCCC(C)[O](38) + [CH2]CCC(C)OO(32) <=> C=CCC(C)OO(78) + CCCC(C)O(43) origin: Disproportionation
rxn: CCCC(C)[O](38) + [CH2]CCC(C)OO(32) <=> CCCC(C)=O(28) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC=O(146) + [CH2]CCC(C)OO(32) <=> C=C[O](158) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC=O(146) + [CH2]CCC(C)OO(32) <=> C[C]=O(159) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCC(C)OO(32) <=> CCC(170) + C=CCC(C)OO(78) origin: Disproportionation
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(153) 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
rxn: CCC(170) + [CH2]CCC(C)OO(32) <=> C[CH]C(165) + CCCC(C)OO(24) origin: H_Abstraction

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](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):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

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

Details

Observables Test Case: liquid_oxidation Comparison

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

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:01
Current: Execution time (DD:HH:MM:SS): 00:00:01:00
Reference: Memory used: 846.93 MB
Current: Memory used: 859.80 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 Passed Edge Comparison ✅

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

Details

Observables Test Case: NC Comparison

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

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:43
Current: Execution time (DD:HH:MM:SS): 00:00:01:37
Reference: Memory used: 737.62 MB
Current: Memory used: 754.37 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 Failed Edge Comparison ❌

Original model has 230 species.
Test model has 229 species. ❌
Original model has 1526 reactions.
Test model has 1525 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: O=O(42)
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + OH(5) <=> O=O(42) + OH(5) origin: R_Recombination

Details

Observables Test Case: Oxidation Comparison

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

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:37
Reference: Memory used: 848.02 MB
Current: Memory used: 858.36 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 88 species. ❌
Original model has 227 reactions.
Test model has 226 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: O=O(46)
The original model has 2 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
rxn: O2(2) + OH(5) <=> O=O(46) + OH(5) origin: R_Recombination
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

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 ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:23
Reference: Memory used: 935.79 MB
Current: Memory used: 955.27 MB

superminimal Failed Core Comparison ❌

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 20 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + [OH](5) <=> O=O(11) + [OH](5) origin: R_Recombination

superminimal Failed Edge Comparison ❌

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 27 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + [OH](5) <=> O=O(11) + [OH](5) origin: R_Recombination

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:51
Current: Execution time (DD:HH:MM:SS): 00:00:02:16
Reference: Memory used: 2377.04 MB
Current: Memory used: 2319.98 MB

RMS_constantVIdealGasReactor_superminimal Failed Core Comparison ❌

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 18 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + [OH](5) <=> O=O(11) + [OH](5) origin: R_Recombination

RMS_constantVIdealGasReactor_superminimal Failed Edge Comparison ❌

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 18 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: O2(2) + [OH](5) <=> O=O(11) + [OH](5) origin: R_Recombination

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

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

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:14:43
Current: Execution time (DD:HH:MM:SS): 00:00:09:55
Reference: Memory used: 3301.52 MB
Current: Memory used: 2771.74 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 130 reactions.
Test model has 120 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 32 reactions that the tested model does not have. ❌
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: 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
The tested model has 22 reactions that the original 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(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCCC(C)OO(27) <=> [OH](25) + O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(24) <=> [OH](25) + O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](91) origin: R_Recombination
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [O]O(13) + O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(24) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
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: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 77 species.
Test model has 91 species. ❌
Original model has 246 reactions.
Test model has 311 reactions. ❌
The tested model has 14 species that the original model does not have. ❌
spc: [O]OO(28)
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 tested model has 65 reactions that the original 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(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCCC(C)OO(27) <=> [OH](25) + O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(24) <=> [OH](25) + O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](91) origin: R_Recombination
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(27) <=> [O]O(13) + O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(24) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
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: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]OO(28) + [O]OO(28) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: [O]OO(28) + CCCC(C)OO[O](48) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](22) origin: Peroxyl_Disproportionation
rxn: [O]OO(28) + CCC(CC)OO[O](49) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCC[C](C)OO(54) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + 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
rxn: [CH2](3) + CCCCOO(50) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCCOO(50) <=> 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: [CH2](3) + C[CH]CCOO(85) <=> C[CH]CC(C)OO(34) origin: 1,2_Insertion_carbene
rxn: [CH2]C(C)C(C)OO(86) <=> C[CH]CC(C)OO(34) origin: 1,2_shiftC
rxn: [H](8) + CC=CC(C)OO(88) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCC(C)OO(89) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond
rxn: C[CH]OO(52) + 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(54) 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(90) origin: intra_OH_migration
rxn: [H](8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination
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

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

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

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

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rwest reviewed Mar 25, 2026

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forbid trioxidanyl [O]OO

3f2fa99

Forbid this species because it decays and gives you O2 + OH <=> O2(singlet) + OH even if you have forbidden singlet O2 in your mechanism

sevyharris force-pushed the forbid_trioxidanyl branch from a5c8036 to 3f2fa99 Compare March 26, 2026 19:02

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Forbid trioxidanyl [O]OO which creates singlet O2#711

Forbid trioxidanyl [O]OO which creates singlet O2#711
sevyharris wants to merge 1 commit intoReactionMechanismGenerator:mainfrom
sevyharris:forbid_trioxidanyl

sevyharris commented Mar 24, 2026 •

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github-actions bot commented Mar 24, 2026

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:

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github-actions bot commented Mar 26, 2026

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:

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sevyharris commented Mar 24, 2026 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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github-actions bot commented Mar 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:

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github-actions bot commented Mar 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:

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sevyharris commented Mar 24, 2026 •

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