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Added the auto-database feature#2909

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Added the auto-database feature#2909
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@alongd alongd commented Mar 27, 2026 •
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Adds automatic library and kinetics family selection to RMG. Users can now write thermoLibraries='auto' (and same for reaction libraries, transport, seeds, and kinetics families) in their input file, and RMG will pick the right libraries based on what species and reactor conditions are in the input (and based on the correctness of recommended_libraries.yml).

The selection logic detects elements (N, S, O, halogens, Li), reactor type (gas/liquid/surface), and temperature to trigger the appropriate
chemistry sets defined in a new recommended_libraries.yml file in RMG-database. Kinetics families are similarly auto-selected from the existing
recommended.py sets.

Key design choices:

  • 'auto' is opt-in, not the default, so existing input files work unchanged (backwards compatible)
  • Users can mix manual and auto: ['myLib', 'auto'] gives myLib higher priority
  • PAH formation libraries (70+ kinetics libs) are only auto-included for pure C/H pyrolysis; oxygenated systems need the explicit <PAH_libs> keyword
    to opt in
  • Families support ['!H_Abstraction', 'auto'] to exclude specific families from the auto set

A Preview notebook at ipython/auto_library_selection.ipynb

We should first merge the db branch ReactionMechanismGenerator/RMG-database#712

PR adapted from the existing implementation in T3 (libraries.yml and code)

@alongd alongd requested a review from Copilot March 27, 2026 23:53
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alongd commented Mar 28, 2026 •
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If this feature is triggered, RMG reports something like:

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
  Auto-selecting libraries for: [C/H/O] T_max=2000 K
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
  Chemistry sets triggered: primary, oxidation, CH_pyrolysis_core
  Thermo libraries (14): 
    primaryThermoLibrary, BurkeH2O2, NOx2018, Butadiene_Dimerization
    CurranPentane, Chernov, heavy_oil_ccsdtf12_1dHR, Klippenstein_Glarborg2016
    Spiekermann_refining_elementary_reactions, thermo_DFT_CCSDTF12_BAC
    DFT_QCI_thermo, CBS_QB3_1dHR, FFCM1(-), Narayanaswamy
  Reaction libraries (8): 
    primaryH2O2, FFCM1(-), NOx2018, 2006_Joshi_OH_CO, 2005_Senosiain_OH_C2H2
    C2H2_init, Klippenstein_Glarborg2016, Chernov
  Seed mechanisms (1): 
    primaryH2O2
  Transport libraries (4): 
    PrimaryTransportLibrary, OneDMinN2, NOx2018, GRI-Mech
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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Pull request overview

Adds an opt-in “auto-database” mode to RMG that can automatically select thermo/kinetics/transport libraries, seed mechanisms, and kinetics families based on detected chemistry (elements, phase, surface, temperature), driven by recommended_libraries.yml in RMG-database and the existing kinetics/families/recommended.py sets.

Changes:

  • Add rmgpy/data/auto_database.py implementing chemistry detection + auto-selection logic (including <PAH_libs> handling and family exclusion via !FamilyName).
  • Extend input parsing and startup initialization to accept/pass through 'auto' and <PAH_libs> and to preserve reaction-library “output edge” flags.
  • Add unit tests + user documentation + a preview Jupyter notebook.

Reviewed changes

Copilot reviewed 7 out of 7 changed files in this pull request and generated 5 comments.

Show a summary per file
File Description
rmgpy/rmg/input.py Accepts 'auto' / <PAH_libs> tokens in database() and stores reaction libraries as strings + a sidecar reaction_libraries_output_edge set.
rmgpy/rmg/main.py Runs auto-selection during initialize() and converts reaction libraries back to (name, output_edge) tuples before database load.
rmgpy/data/auto_database.py New module implementing detection, YAML expansion, merging logic, and kinetics family resolution.
test/rmgpy/rmg/inputTest.py Updates reaction library parsing expectations; adds token-handling tests.
test/rmgpy/data/autoDatabaseTest.py New test suite for chemistry detection, YAML expansion/merge behavior, and end-to-end selection outcomes.
documentation/source/users/rmg/input.rst Documents 'auto', mixed manual/auto lists, and <PAH_libs> behavior + notebook preview.
ipython/auto_library_selection.ipynb Notebook to preview what auto-selection would choose for a given input file.

@alongd alongd requested a review from Copilot March 28, 2026 04:02
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Pull request overview

Copilot reviewed 7 out of 7 changed files in this pull request and generated 4 comments.

@alongd alongd mentioned this pull request Mar 28, 2026
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Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.18 MB
Current: Memory used: 811.06 MB

aromatics Passed Core Comparison ✅

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

aromatics Failed Edge Comparison ❌

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

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

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

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(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)
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)

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

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

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

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

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

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

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

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

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

Non-identical 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)
59.92 78.55 23.05 31.13 38.81 45.58 55.59 62.02 74.38
56.66 79.96 24.39 32.69 40.44 47.15 56.86 63.03 75.30

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)
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)

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)
137.54 92.75 32.16 41.63 50.16 57.53 68.65 76.10 89.49
134.28 94.17 33.50 43.19 51.79 59.11 69.91 77.10 90.41

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)
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)

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)
78.44 91.37 32.35 42.36 51.50 59.45 71.51 79.57 94.01
75.19 92.78 33.68 43.92 53.13 61.03 72.77 80.56 94.93

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)
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)

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

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

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

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

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

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

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

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

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: [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): -0.08 1.35 2.27 2.92 3.80 4.39 5.31 5.86
k(T): 0.84 2.04 2.82 3.38 4.15 4.67 5.49 6.00

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""")
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""")
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): 5.77 5.83 5.88 5.92 5.97 6.02 6.10 6.16
k(T): -7.44 -4.08 -2.05 -0.69 1.02 2.06 3.46 4.18

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

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

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

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

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

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

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=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): -23.85 -16.37 -11.81 -8.71 -4.74 -2.29 1.16 3.02
k(T): -21.38 -14.52 -10.33 -7.48 -3.82 -1.55 1.66 3.39

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: 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: 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

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

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

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

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

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

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

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

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

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=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): -58.83 -42.48 -32.69 -26.16 -18.02 -13.15 -6.68 -3.47
k(T): -56.32 -40.60 -31.18 -24.91 -17.08 -12.40 -6.18 -3.09

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: 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: 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.

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

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

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

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=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): -10.56 -6.40 -3.83 -2.06 0.24 1.70 3.82 5.01
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=(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: 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 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.

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

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

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

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

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

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

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

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.01 3.89 4.50 4.96 5.63 6.11 6.92 7.46
k(T): -19.49 -12.98 -9.00 -6.29 -2.81 -0.64 2.42 4.08

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

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): -66.15 -47.97 -37.08 -29.82 -20.77 -15.35 -8.15 -4.56
k(T): -63.63 -46.08 -35.57 -28.56 -19.82 -14.59 -7.64 -4.19

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: 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: 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.

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): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:59
Reference: Memory used: 892.15 MB
Current: Memory used: 893.71 MB

liquid_oxidation Passed Core Comparison ✅

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

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(48) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 7 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> [OH](22) + CCCC(C)=O(29) origin: intra_H_migration
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

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): 00:00:01:04
Current: Execution time (DD:HH:MM:SS): 00:00:01:02
Reference: Memory used: 897.02 MB
Current: Memory used: 895.84 MB

nitrogen Passed Core Comparison ✅

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

nitrogen Passed Edge Comparison ✅

Original model has 133 species.
Test model has 133 species. ✅
Original model has 981 reactions.
Test model has 981 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): 00:00:01:46
Current: Execution time (DD:HH:MM:SS): 00:00:01:45
Reference: Memory used: 770.73 MB
Current: Memory used: 772.95 MB

oxidation Passed Core Comparison ✅

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

oxidation Passed Edge Comparison ✅

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

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 ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:42
Reference: Memory used: 891.95 MB
Current: Memory used: 892.25 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

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): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 948.03 MB
Current: Memory used: 969.33 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:01
Current: Execution time (DD:HH:MM:SS): 00:00:02:15
Reference: Memory used: 2388.89 MB
Current: Memory used: 2342.25 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

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

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): 00:00:31:30
Current: Execution time (DD:HH:MM:SS): 00:00:15:12
Reference: Memory used: 4052.90 MB
Current: Memory used: 3167.99 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 169 reactions.
Test model has 128 reactions. ❌
The original model has 7 species that the tested 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=O(93)
spc: [CH2]CCC(C)O(99)
spc: CC(CC(C)OO)OO
The tested model has 7 species that the original model does not have. ❌
spc: CCH2
spc: C=CC(19)
spc: CC[CH]C(C)OO(32)
spc: [CH2]C(CCC)OO(33)
spc: C[CH]C(CC)OO(37)
spc: CC[CH]CCOO(74)
spc: [CH2]CCCCOO(76)
The original model has 76 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](26) + [OH](26) <=> OO(23) origin: R_Recombination
rxn: oxygen(1) + O(42) <=> [OH](26) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: [OH](26) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [OH](26) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(25) <=> [OH](26) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](26) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](26) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](26) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)OO(25) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(25) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [OH](26) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](26) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(34) <=> [OH](26) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(25) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
The tested model has 35 reactions that the original model does not have. ❌
rxn: C[CH]C(CC)OO(37) <=> CCC(CC)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(37) <=> oxygen(1) + CCC(CC)OO(26) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(37) <=> [O]O(13) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(26) <=> C[CH]C(CC)OO(37) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(37) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) <=> CCCC(C)O[O](22) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(32) <=> oxygen(1) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + CC[CH]C(C)OO(32) <=> [O]O(13) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(27) <=> CC[CH]C(C)OO(32) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(32) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration
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(33) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C(CCC)OO(33) <=> oxygen(1) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CCC)OO(33) <=> [O]O(13) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(18) <=> [CH2]C(CCC)OO(33) origin: R_Addition_MultipleBond
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(33) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(33) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 77 species. ❌
Original model has 545 reactions.
Test model has 254 reactions. ❌
The original model has 30 species that the tested model does not have. ❌
spc: CCCCCO
spc: [CH2]COO(80)
spc: [CH2]CCOO(81)
spc: [CH2]OO(82)
spc: [CH2]CCCOO(83)
spc: CCCC[CH]OO(84)
spc: C[CH]CCOO(85)
spc: [CH2]C(C)C(C)OO(86)
spc: CC1CC(C)O1(87)
spc: CC=CC(C)OO(88)
spc: C=CCC(C)OO(89)
spc: CC([O])CC(C)O(90)
spc: CCCCO
spc: CCC(C)O
spc: CC=O(93)
spc: CCCC=O(94)
spc: CCCCO(95)
spc: CC[CH]C(C)O(96)
spc: [CH2]C(O)CCC(97)
spc: C[CH]CC(C)O(98)
spc: [CH2]CCC(C)O(99)
spc: CC(CC(C)OO)OO
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 291 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](26) + [OH](26) <=> OO(23) origin: R_Recombination
rxn: oxygen(1) + O(42) <=> [OH](26) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: [OH](26) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [OH](26) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(25) <=> [OH](26) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](26) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](26) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](26) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)OO(25) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(25) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [OH](26) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](26) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(34) <=> [OH](26) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(25) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: [H](8) + [OH](26) <=> O(42) origin: R_Recombination
rxn: [CH2](3) + CCCCOO(51) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCCOO(51) <=> 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(53) + C=CC(18) <=> 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(55) 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: [CH2](3) + CCCC[O](91) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCC(C)=O(31) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> CCC[C](C)O(95) origin: intra_H_migration
rxn: CC[CH]C(C)O(96) <=> CCCC(C)[O](41) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> [CH2]C(O)CCC(97) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> C[CH]CC(C)O(98) origin: intra_H_migration
rxn: [H](8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCC[CH]COO(73) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCC(C)[O](41) <=> [O]O(13) + CCCC(C)=O(31) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](41) <=> CCCC(C)OO[O](48) origin: R_Recombination
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(73) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(66) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)O[O](20) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(25) <=> C=CCCC(17) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](21) <=> [CH2]C=CCC(66) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(25) <=> C=CCCC(17) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(25) <=> C=CCCC(17) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(25) <=> C=CCCC(17) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)O[O](21) <=> CCCC(C)=O(31) + CCC(CC)OO(25) origin: Disproportionation
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: CCC[C](C)OO(55) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(33) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(35) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[C](CC)OO(59) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(25) <=> CC[C](CC)OO(59) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(25) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(25) <=> CC[C](CC)OO(59) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(25) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](26) + C=CCCC(17) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond
rxn: [OH](26) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(73) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(73) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(66) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> C=CC[CH]C(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]C=CCC(66) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]CCC=C(67) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(73) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: [OH](26) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](21) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

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 ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:35
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 737.71 MB
Current: Memory used: 737.37 MB

fragment Passed Core Comparison ✅

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

fragment Passed Edge Comparison ✅

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

Details Observables Test Case: fragment Comparison

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

fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:28
Current: Execution time (DD:HH:MM:SS): 00:00:02:40
Reference: Memory used: 2547.28 MB
Current: Memory used: 2446.08 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

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

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:33
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 887.10 MB
Current: Memory used: 893.21 MB

minimal_surface Passed Core Comparison ✅

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

minimal_surface Passed Edge Comparison ✅

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

Details Observables Test Case: minimal_surface Comparison

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

minimal_surface Passed Observable Testing ✅

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Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.30 MB
Current: Memory used: 810.54 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: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13

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

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

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]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): -25.05 -14.47 -8.15 -3.94 1.29 4.42 8.54 10.57
k(T): -59.93 -40.64 -29.08 -21.38 -11.79 -6.05 1.56 5.34

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

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): 00:00:01:57
Current: Execution time (DD:HH:MM:SS): 00:00:01:54
Reference: Memory used: 893.33 MB
Current: Memory used: 893.74 MB

liquid_oxidation Passed Core Comparison ✅

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

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(81) origin: intra_H_migration
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
The tested model has 7 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> [OH](22) + CCCC(C)=O(30) origin: intra_H_migration
rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(51) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](35) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](36) + CCCCCO[O](35) <=> 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): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:00
Reference: Memory used: 897.41 MB
Current: Memory used: 889.66 MB

nitrogen Passed Core Comparison ✅

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

nitrogen Failed Edge Comparison ❌

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -49.54 -33.65 -24.16 -17.85 -10.01 -5.35 0.80 3.82
k(T): -66.25 -46.19 -34.19 -26.21 -16.28 -10.36 -2.54 1.31

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

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): 00:00:01:44
Current: Execution time (DD:HH:MM:SS): 00:00:01:39
Reference: Memory used: 772.13 MB
Current: Memory used: 772.11 MB

oxidation Passed Core Comparison ✅

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

oxidation Passed Edge Comparison ✅

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

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 ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 892.48 MB
Current: Memory used: 887.04 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

Details Observables Test Case: SO2 Comparison

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

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:23
Reference: Memory used: 945.95 MB
Current: Memory used: 969.88 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:57
Current: Execution time (DD:HH:MM:SS): 00:00:02:54
Reference: Memory used: 2385.23 MB
Current: Memory used: 2435.44 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

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

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): 00:00:31:35
Current: Execution time (DD:HH:MM:SS): 00:00:28:00
Reference: Memory used: 2919.91 MB
Current: Memory used: 3454.94 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 173 reactions.
Test model has 139 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: CCH2
The tested model has 1 species that the original model does not have. ❌
spc: CCC([O])CC(44)
The original model has 42 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
The tested model has 8 reactions that the original model does not have. ❌
rxn: [O]O(13) + CCC(CC)O[O](21) <=> oxygen(1) + [OH](26) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](21) + CCCC(C)O[O](20) <=> oxygen(1) + CCC([O])CC(44) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](21) + CCC(CC)O[O](21) <=> oxygen(1) + CCC([O])CC(44) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: [OH](26) + CCC([O])CC(44) <=> CCC(CC)OO(25) origin: R_Recombination
rxn: CCC(CC)OO(25) + CCC(CC)OO(25) <=> O(42) + CCC([O])CC(44) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCC(C)OO(24) <=> O(42) + CCC([O])CC(44) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 108 species.
Test model has 101 species. ❌
Original model has 546 reactions.
Test model has 377 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The tested model has 1 species that the original model does not have. ❌
spc: CCCCCOOOO
The original model has 170 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC[C](C)OO(55) + 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: [H](8) + [OH](25) <=> O(42) origin: R_Recombination
rxn: C=CCCC(18) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(18) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)O[O](22) <=> [CH2]C=CCC(71) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)O[O](22) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=CCCC(18) + CCC(CC)O[O](20) <=> [CH2]C=CCC(71) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)O[O](20) <=> CCCC(C)=O(31) + CCC(CC)OO(24) origin: Disproportionation
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(27) <=> CCC[C](C)OO(55) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[C](CC)OO(59) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(24) <=> CC[C](CC)OO(59) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(103) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(18) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + C=CCCC(18) <=> O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond
rxn: [OH](25) + C=CCCC(18) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: O(42) + C=CCCC(18) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: C=CC[CH]C(69) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: CC[CH]CCOO(64) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](22) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(27) <=> [O]O(13) + O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(24) <=> [O]O(13) + O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](22) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](20) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 1 reactions that the original model does not have. ❌
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination

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 ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 737.40 MB
Current: Memory used: 737.56 MB

fragment Passed Core Comparison ✅

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

fragment Passed Edge Comparison ✅

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

Details Observables Test Case: fragment Comparison

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

fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:24
Current: Execution time (DD:HH:MM:SS): 00:00:03:22
Reference: Memory used: 2657.35 MB
Current: Memory used: 2566.41 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

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

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 891.64 MB
Current: Memory used: 891.17 MB

minimal_surface Passed Core Comparison ✅

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

minimal_surface Passed Edge Comparison ✅

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

Details Observables Test Case: minimal_surface Comparison

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

minimal_surface Passed Observable Testing ✅

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Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 810.30 MB
Current: Memory used: 809.76 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: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13

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

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

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]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): -25.05 -14.47 -8.15 -3.94 1.29 4.42 8.54 10.57
k(T): -59.93 -40.64 -29.08 -21.38 -11.79 -6.05 1.56 5.34

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

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): 00:00:01:57
Current: Execution time (DD:HH:MM:SS): 00:00:01:56
Reference: Memory used: 893.33 MB
Current: Memory used: 893.53 MB

liquid_oxidation Passed Core Comparison ✅

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

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(81) origin: intra_H_migration
The tested model has 4 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> [OH](22) + CCCC(C)=O(30) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(105) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

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): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 897.41 MB
Current: Memory used: 894.74 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 359 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

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): 00:00:01:44
Current: Execution time (DD:HH:MM:SS): 00:00:01:44
Reference: Memory used: 772.13 MB
Current: Memory used: 772.09 MB

oxidation Passed Core Comparison ✅

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

oxidation Passed Edge Comparison ✅

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

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 ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 892.48 MB
Current: Memory used: 891.77 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

Details Observables Test Case: SO2 Comparison

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

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 945.95 MB
Current: Memory used: 964.29 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:57
Current: Execution time (DD:HH:MM:SS): 00:00:02:53
Reference: Memory used: 2385.23 MB
Current: Memory used: 2405.58 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

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

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): 00:00:31:35
Current: Execution time (DD:HH:MM:SS): 00:00:11:19
Reference: Memory used: 2919.91 MB
Current: Memory used: 3174.63 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 173 reactions.
Test model has 147 reactions. ❌
The original model has 4 species that the tested model does not have. ❌
spc: CH3
spc: CCCC(C)O(46)
spc: CCCC=O(94)
spc: [CH2]CCC(C)O(99)
The tested model has 4 species that the original model does not have. ❌
spc: CCC([O])CC(41)
spc: CC[CH]CCOO(74)
spc: [CH2]CCCCOO(76)
spc: CC1CC(C)O1(96)
The original model has 49 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
The tested model has 23 reactions that the original model does not have. ❌
rxn: [O]O(13) + CCC(CC)O[O](21) <=> oxygen(1) + [OH](24) + CCC([O])CC(41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](21) + CCC(CC)O[O](21) <=> oxygen(1) + CCC([O])CC(41) + CCC([O])CC(41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](21) + CCCC(C)O[O](22) <=> oxygen(1) + CCC([O])CC(41) + CCCC(C)[O](44) origin: Peroxyl_Disproportionation
rxn: [OH](24) + CCC([O])CC(41) <=> CCC(CC)OO(26) origin: R_Recombination
rxn: CCC(CC)OO(26) + CCCC(C)OO(27) <=> O(42) + CCC([O])CC(41) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(26) + CCC(CC)OO(26) <=> O(42) + CCC([O])CC(41) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(26) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(26) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)OO(37) <=> [OH](24) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 108 species.
Test model has 99 species. ❌
Original model has 546 reactions.
Test model has 384 reactions. ❌
The original model has 9 species that the tested model does not have. ❌
spc: CCC(CC)OOOO
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 162 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](20) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: oxygen(1) + CCC(CC)O[O](20) <=> CCC(CC)OOO[O](40) origin: R_Recombination
rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination
rxn: C=CCCC(18) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(18) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)O[O](22) <=> [CH2]C=CCC(71) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)O[O](22) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=CCCC(18) + CCC(CC)O[O](20) <=> [CH2]C=CCC(71) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(24) <=> C=CCCC(18) + CCC(CC)O[O](20) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)O[O](20) <=> CCCC(C)=O(31) + CCC(CC)OO(24) origin: Disproportionation
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(27) <=> CCC[C](C)OO(55) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(24) <=> CC[C](CC)OO(59) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(103) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(18) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + C=CCCC(18) <=> O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(18) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond
rxn: [OH](25) + C=CCCC(18) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: O(42) + C=CCCC(18) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: C=CC[CH]C(69) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: CC[CH]CCOO(64) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](22) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(27) <=> [O]O(13) + O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(24) <=> [O]O(13) + O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](22) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](20) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](20) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

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 ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 737.40 MB
Current: Memory used: 736.88 MB

fragment Passed Core Comparison ✅

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

fragment Passed Edge Comparison ✅

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

Details Observables Test Case: fragment Comparison

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

fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:24
Current: Execution time (DD:HH:MM:SS): 00:00:03:19
Reference: Memory used: 2657.35 MB
Current: Memory used: 2540.70 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

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

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 891.64 MB
Current: Memory used: 891.81 MB

minimal_surface Passed Core Comparison ✅

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

minimal_surface Passed Edge Comparison ✅

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

Details Observables Test Case: minimal_surface Comparison

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

minimal_surface Passed Observable Testing ✅

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