network579_1.py

################################################################################
#
#   MEASURE file for Network #579
#
#   Generated on Wed Jun 13 16:43:36 2012
#
################################################################################


species(
    label="C(OO)[O](562)",
    SMILES="C(OO)[O]",
    E0=(-104.633,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,293.918],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.193642,"amu*angstrom^2"), barrier=(11.8711,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.193645,"amu*angstrom^2"), barrier=(11.8712,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(831.577,"K"), coeffs=[0.580029,0.0467039,-7.07861e-05,5.42744e-08,-1.61364e-11,-12456.7,22.0229], comment="""Low temperature range polynomial"""),NASA(Tmin=(831.577,"K"), Tmax=(5000,"K"), coeffs=[8.26869,0.00972043,-4.07517e-06,7.92984e-10,-5.8062e-14,-13735.4,-13.6525], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.035*R;(Unweighted) RMS error = 0.031*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="CH2O(14)",
    SMILES="C=O",
    E0=(-119.646,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=1,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1022.66,"K"), coeffs=[4.3956,-0.00638427,2.64474e-05,-2.46798e-08,7.60843e-12,-14409.7,2.13452], comment="""Low temperature range polynomial"""),NASA(Tmin=(1022.66,"K"), Tmax=(5000,"K"), coeffs=[2.49389,0.00737421,-3.00335e-06,5.62186e-10,-3.95991e-14,-14351.2,9.73594], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 451.307 K. Weighted RMS error = 0.014*R;(Unweighted) RMS error = 0.016*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(30.026,"g/mol"),
)

species(
    label="HO2(20)",
    SMILES="O[O]",
    E0=(3.03887,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([1278.55,1278.56,3701.53],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(899.936,"K"), coeffs=[4.03169,-0.00280127,1.54398e-05,-1.74067e-08,6.39229e-12,362.312,4.79994], comment="""Low temperature range polynomial"""),NASA(Tmin=(899.936,"K"), Tmax=(5000,"K"), coeffs=[3.83177,0.00253244,-8.59319e-07,1.56195e-10,-1.13418e-14,218.294,4.74329], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 895.295 K. Weighted RMS error = 0.009*R;(Unweighted) RMS error = 0.009*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(33.0067,"g/mol"),
)

species(
    label="C(=O)OO(243)",
    SMILES="C(=O)OO",
    E0=(-301.622,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.753586,"amu*angstrom^2"), barrier=(17.3264,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=1,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(796.975,"K"), coeffs=[-0.89707,0.0522811,-8.82659e-05,7.20836e-08,-2.24913e-11,-36080.1,26.6907], comment="""Low temperature range polynomial"""),NASA(Tmin=(796.975,"K"), Tmax=(5000,"K"), coeffs=[8.16167,0.00681426,-2.6896e-06,4.97458e-10,-3.50684e-14,-37524,-14.9565], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 307.181 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.022*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="H(17)",
    SMILES="[H]",
    E0=(211.822,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,25473.8,-0.446231], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,25473.8,-0.446231], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.000*R;"""),
    lennardJones=LennardJones(sigma=(5.949e-10,"m"), epsilon=(5.51294e-21,"J")),
    molecularWeight=(1.00794,"g/mol"),
)

species(
    label="[CH2][O](88)",
    SMILES="[CH2][O]",
    E0=(194.425,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1259.49,"K"), coeffs=[0.993333,0.0174866,-1.86452e-05,1.00432e-08,-2.10486e-12,23515.8,19.4111], comment="""Low temperature range polynomial"""),NASA(Tmin=(1259.49,"K"), Tmax=(5000,"K"), coeffs=[4.73444,0.00441008,-1.64809e-06,2.92906e-10,-1.99405e-14,22668.3,0.875665], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.018*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.005*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(30.026,"g/mol"),
)

species(
    label="[CH](OO)[O](705)",
    SMILES="[CH](OO)[O]",
    E0=(93.4575,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,180],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.00131012,"amu*angstrom^2"), barrier=(2.74286,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.971992,"amu*angstrom^2"), barrier=(22.348,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(779.145,"K"), coeffs=[2.76166,0.0343796,-7.02455e-05,7.96582e-08,-3.39708e-11,11273.9,14.7501], comment="""Low temperature range polynomial"""),NASA(Tmin=(779.145,"K"), Tmax=(5000,"K"), coeffs=[1.74912,0.0223091,-1.37618e-05,2.88242e-09,-2.08753e-13,11955.8,22.7461], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.041*R;(Unweighted) RMS error = 0.060*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.029*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="OH(19)",
    SMILES="[OH]",
    E0=(30.5007,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3299.85],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(966.605,"K"), coeffs=[3.50534,0.00114433,-4.2813e-06,5.34165e-09,-2.01187e-12,3663.55,1.92833], comment="""Low temperature range polynomial"""),NASA(Tmin=(966.605,"K"), Tmax=(5000,"K"), coeffs=[3.07958,0.000645439,1.20381e-09,-3.1661e-11,3.68145e-15,3851.48,4.51424], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 673.902 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(17.0073,"g/mol"),
)

species(
    label="C([O])[O](559)",
    SMILES="C([O])[O]",
    E0=(41.4311,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,483.982,4000],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1801.02,"K"), coeffs=[4.27305,0.00457819,6.74631e-06,-7.2162e-09,1.61117e-12,4959.87,5.88453], comment="""Low temperature range polynomial"""),NASA(Tmin=(1801.02,"K"), Tmax=(5000,"K"), coeffs=[8.40044,0.00762746,-5.96759e-06,1.25609e-09,-8.76472e-14,1491.91,-21.9565], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 990.311 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.008*R;"""),
    lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
    molecularWeight=(46.0254,"g/mol"),
)

species(
    label="C(O[O])[O](1016)",
    SMILES="C(O[O])[O]",
    E0=(40.2166,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,4000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.511747,"amu*angstrom^2"), barrier=(11.7661,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(805.048,"K"), coeffs=[2.99076,0.0299859,-6.3989e-05,7.54447e-08,-3.23504e-11,4861.61,13.3081], comment="""Low temperature range polynomial"""),NASA(Tmin=(805.048,"K"), Tmax=(5000,"K"), coeffs=[0.389845,0.0229029,-1.35156e-05,2.77867e-09,-1.98762e-13,5928.68,29.3184], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.037*R;(Unweighted) RMS error = 0.054*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="[CH](OO)O(1017)",
    SMILES="[CH](OO)O",
    E0=(-124.467,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(781.02,"K"), coeffs=[2.66749,0.036485,-7.06264e-05,7.90261e-08,-3.35447e-11,-14933,15.4153], comment="""Low temperature range polynomial"""),NASA(Tmin=(781.02,"K"), Tmax=(5000,"K"), coeffs=[1.68468,0.0243819,-1.44695e-05,2.99827e-09,-2.16148e-13,-14256.8,23.2599], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.062*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.030*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="C(O[O])O(173)",
    SMILES="C(O[O])O",
    E0=(-177.707,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,492.5,1135,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.134355,"amu*angstrom^2"), barrier=(3.08908,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.137552,"amu*angstrom^2"), barrier=(3.16259,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(806.668,"K"), coeffs=[2.89526,0.0321102,-6.44541e-05,7.4957e-08,-3.20074e-11,-21345.2,13.9778], comment="""Low temperature range polynomial"""),NASA(Tmin=(806.668,"K"), Tmax=(5000,"K"), coeffs=[0.32495,0.0249764,-1.42237e-05,2.89459e-09,-2.06163e-13,-20283.7,29.8348], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.038*R;(Unweighted) RMS error = 0.055*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="O(18)",
    SMILES="[O]",
    E0=(243.357,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,29266.6,4.07318], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,29266.6,4.07318], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(15.9994,"g/mol"),
)

species(
    label="[CH2]OO(96)",
    SMILES="[CH2]OO",
    E0=(48.8247,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(2.05043,"amu*angstrom^2"), barrier=(47.1434,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1630.16,"K"), coeffs=[3.12222,0.0184835,-1.23191e-05,4.11161e-09,-5.66153e-13,5900.36,9.35927], comment="""Low temperature range polynomial"""),NASA(Tmin=(1630.16,"K"), Tmax=(5000,"K"), coeffs=[6.76119,0.00955441,-4.10306e-06,7.516e-10,-5.08675e-14,4713.94,-9.97498], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.015*R;(Unweighted) RMS error = 0.013*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.025*R;"""),
    lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
    molecularWeight=(47.0333,"g/mol"),
)

species(
    label="Ar(16)",
    SMILES="[Ar]",
    E0=(-6.17973,"kJ/mol"),
    thermo=MultiNASA(Tmin=(298,"K"), Tmax=(5000,"K"), polynomials=[NASA(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]),NASA(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366])]),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(39.348,"g/mol"),
    collisionModel=SingleExponentialDown(alpha0=20334.2, T0=None, n=None),
)

################################################################################

isomer("C(OO)[O](562)")

reactants("CH2O(14)", "HO2(20)")

################################################################################

reaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(2.74112e+10,"cm^3/(mol*s)"), n=0.566667, Ea=(15852.7,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Cd/H2_Cd/H2;O_pri_rad)) + (Average of Ct/H_Ct/H;O_pri_rad) + (Average of Cd/H2;O_rad/NonDe + Cd/H/Nd;O_rad/NonDe + Cd/Nd2;O_rad/NonDe))Explicit rate rule for (CZ,O_rad)) [CO/H2_O,O_rad/NonDe]"""),
    transitionState=TransitionState(
        E0=(-100.754,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(=O)OO(243)", "H(17)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+11,"cm^3/(mol*s)"), n=0, Ea=(49789.6,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (CO_O,H_rad)) [CO/H/Nd_O,H_rad]"""),
    transitionState=TransitionState(
        E0=(-40.0106,"kJ/mol"),
    ),
)

reaction(
    reactants=["HO2(20)", "[CH2][O](88)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [O_rad/NonDe,Y_rad]"""),
    transitionState=TransitionState(
        E0=(197.464,"kJ/mol"),
    ),
)

reaction(
    reactants=["H(17)", "[CH](OO)[O](705)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 491 Y_rad;H_rad in R_Recombination/rules
Multiplied by reaction path degeneracy 1"""),
    transitionState=TransitionState(
        E0=(305.28,"kJ/mol"),
    ),
)

reaction(
    reactants=["OH(19)", "C([O])[O](559)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(4e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (O_pri_rad,O_sec_rad)) [O_pri_rad,O_rad/NonDe]"""),
    transitionState=TransitionState(
        E0=(71.9318,"kJ/mol"),
    ),
)

reaction(
    reactants=["H(17)", "C(O[O])[O](1016)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (H_rad,Y_rad)) [H_rad,O_rad/NonDe]"""),
    transitionState=TransitionState(
        E0=(252.039,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(OO)[O](562)"],
    products=["[CH](OO)O(1017)"],
    kinetics=Arrhenius(A=(2.28641e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [Others-R2H_S,O_rad_out,Cs_H_out_OOH/H]
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exothermic.
dHrxn(298 K)=-18.84 kJ/mol"""),
    transitionState=TransitionState(
        E0=(40.1773,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(OO)[O](562)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1.14321e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [R4H_SSS,O_rad_out,O_H_out]
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exothermic.
dHrxn(298 K)=-72.81 kJ/mol"""),
    transitionState=TransitionState(
        E0=(40.1773,"kJ/mol"),
    ),
)

reaction(
    reactants=["O(18)", "[CH2]OO(96)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Oa)) [C_rad/H2/O,Oa]"""),
    transitionState=TransitionState(
        E0=(292.182,"kJ/mol"),
    ),
)

################################################################################

bathGas = {
    "Ar(16)": 1,
}

temperatures(Tmin=(290,"K"), Tmax=(3500,"K"), count=8)
pressures(Pmin=(0.02,"bar"), Pmax=(100,"bar"), count=5)
energies(dE=(1,"kcal/mol"), count=200)
method("modified strong collision")
interpolationModel("chebyshev", 6, 4)

network579_2.py

################################################################################
#
#   MEASURE file for Network #579
#
#   Generated on Wed Jun 13 16:44:31 2012
#
################################################################################


species(
    label="C(OO)[O](562)",
    SMILES="C(OO)[O]",
    E0=(-104.633,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,293.918],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.193642,"amu*angstrom^2"), barrier=(11.8711,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.193645,"amu*angstrom^2"), barrier=(11.8712,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(831.577,"K"), coeffs=[0.580029,0.0467039,-7.07861e-05,5.42744e-08,-1.61364e-11,-12456.7,22.0229], comment="""Low temperature range polynomial"""),NASA(Tmin=(831.577,"K"), Tmax=(5000,"K"), coeffs=[8.26869,0.00972043,-4.07517e-06,7.92984e-10,-5.8062e-14,-13735.4,-13.6525], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.035*R;(Unweighted) RMS error = 0.031*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="C(O[O])O(173)",
    SMILES="C(O[O])O",
    E0=(-177.707,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,492.5,1135,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.134355,"amu*angstrom^2"), barrier=(3.08908,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.137552,"amu*angstrom^2"), barrier=(3.16259,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(806.668,"K"), coeffs=[2.89526,0.0321102,-6.44541e-05,7.4957e-08,-3.20074e-11,-21345.2,13.9778], comment="""Low temperature range polynomial"""),NASA(Tmin=(806.668,"K"), Tmax=(5000,"K"), coeffs=[0.32495,0.0249764,-1.42237e-05,2.89459e-09,-2.06163e-13,-20283.7,29.8348], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.038*R;(Unweighted) RMS error = 0.055*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="CH2O(14)",
    SMILES="C=O",
    E0=(-119.646,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=1,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1022.66,"K"), coeffs=[4.3956,-0.00638427,2.64474e-05,-2.46798e-08,7.60843e-12,-14409.7,2.13452], comment="""Low temperature range polynomial"""),NASA(Tmin=(1022.66,"K"), Tmax=(5000,"K"), coeffs=[2.49389,0.00737421,-3.00335e-06,5.62186e-10,-3.95991e-14,-14351.2,9.73594], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 451.307 K. Weighted RMS error = 0.014*R;(Unweighted) RMS error = 0.016*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(30.026,"g/mol"),
)

species(
    label="HO2(20)",
    SMILES="O[O]",
    E0=(3.03887,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([1278.55,1278.56,3701.53],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(899.936,"K"), coeffs=[4.03169,-0.00280127,1.54398e-05,-1.74067e-08,6.39229e-12,362.312,4.79994], comment="""Low temperature range polynomial"""),NASA(Tmin=(899.936,"K"), Tmax=(5000,"K"), coeffs=[3.83177,0.00253244,-8.59319e-07,1.56195e-10,-1.13418e-14,218.294,4.74329], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 895.295 K. Weighted RMS error = 0.009*R;(Unweighted) RMS error = 0.009*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(33.0067,"g/mol"),
)

species(
    label="O2(2)",
    SMILES="[O][O]",
    E0=(-8.80538,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([1489.66],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(944.191,"K"), coeffs=[3.91332,-0.00381294,1.15572e-05,-1.11285e-08,3.66567e-12,-1079.64,3.08733], comment="""Low temperature range polynomial"""),NASA(Tmin=(944.191,"K"), Tmax=(5000,"K"), coeffs=[3.19612,0.00155964,-6.86282e-07,1.346e-10,-9.78943e-15,-1048.25,5.95524], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(31.9988,"g/mol"),
)

species(
    label="CH2OH(28)",
    SMILES="[CH2]O",
    E0=(-27.6153,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,916.95,3761.2],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.0106003,"amu*angstrom^2"), barrier=(6.32449,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(902.306,"K"), coeffs=[3.61831,0.00523906,1.09168e-05,-1.78655e-08,7.42668e-12,-3308.67,6.76255], comment="""Low temperature range polynomial"""),NASA(Tmin=(902.306,"K"), Tmax=(5000,"K"), coeffs=[5.05851,0.00592383,-1.97358e-06,3.41486e-10,-2.36561e-14,-3856.35,-1.63219], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 872.495 K. Weighted RMS error = 0.016*R;(Unweighted) RMS error = 0.015*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(31.0339,"g/mol"),
)

species(
    label="C(=O)OO(243)",
    SMILES="C(=O)OO",
    E0=(-301.622,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.753586,"amu*angstrom^2"), barrier=(17.3264,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=1,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(796.975,"K"), coeffs=[-0.89707,0.0522811,-8.82659e-05,7.20836e-08,-2.24913e-11,-36080.1,26.6907], comment="""Low temperature range polynomial"""),NASA(Tmin=(796.975,"K"), Tmax=(5000,"K"), coeffs=[8.16167,0.00681426,-2.6896e-06,4.97458e-10,-3.50684e-14,-37524,-14.9565], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 307.181 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.022*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="H(17)",
    SMILES="[H]",
    E0=(211.822,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,25473.8,-0.446231], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,25473.8,-0.446231], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.000*R;"""),
    lennardJones=LennardJones(sigma=(5.949e-10,"m"), epsilon=(5.51294e-21,"J")),
    molecularWeight=(1.00794,"g/mol"),
)

species(
    label="[CH2][O](88)",
    SMILES="[CH2][O]",
    E0=(194.425,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1259.49,"K"), coeffs=[0.993333,0.0174866,-1.86452e-05,1.00432e-08,-2.10486e-12,23515.8,19.4111], comment="""Low temperature range polynomial"""),NASA(Tmin=(1259.49,"K"), Tmax=(5000,"K"), coeffs=[4.73444,0.00441008,-1.64809e-06,2.92906e-10,-1.99405e-14,22668.3,0.875665], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.018*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.005*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(30.026,"g/mol"),
)

species(
    label="[CH](OO)[O](705)",
    SMILES="[CH](OO)[O]",
    E0=(93.4575,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,180],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.00131012,"amu*angstrom^2"), barrier=(2.74286,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.971992,"amu*angstrom^2"), barrier=(22.348,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(779.145,"K"), coeffs=[2.76166,0.0343796,-7.02455e-05,7.96582e-08,-3.39708e-11,11273.9,14.7501], comment="""Low temperature range polynomial"""),NASA(Tmin=(779.145,"K"), Tmax=(5000,"K"), coeffs=[1.74912,0.0223091,-1.37618e-05,2.88242e-09,-2.08753e-13,11955.8,22.7461], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.041*R;(Unweighted) RMS error = 0.060*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.029*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="OH(19)",
    SMILES="[OH]",
    E0=(30.5007,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3299.85],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(966.605,"K"), coeffs=[3.50534,0.00114433,-4.2813e-06,5.34165e-09,-2.01187e-12,3663.55,1.92833], comment="""Low temperature range polynomial"""),NASA(Tmin=(966.605,"K"), Tmax=(5000,"K"), coeffs=[3.07958,0.000645439,1.20381e-09,-3.1661e-11,3.68145e-15,3851.48,4.51424], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 673.902 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(17.0073,"g/mol"),
)

species(
    label="C([O])[O](559)",
    SMILES="C([O])[O]",
    E0=(41.4311,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,483.982,4000],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1801.02,"K"), coeffs=[4.27305,0.00457819,6.74631e-06,-7.2162e-09,1.61117e-12,4959.87,5.88453], comment="""Low temperature range polynomial"""),NASA(Tmin=(1801.02,"K"), Tmax=(5000,"K"), coeffs=[8.40044,0.00762746,-5.96759e-06,1.25609e-09,-8.76472e-14,1491.91,-21.9565], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 990.311 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.008*R;"""),
    lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
    molecularWeight=(46.0254,"g/mol"),
)

species(
    label="C(O[O])[O](1016)",
    SMILES="C(O[O])[O]",
    E0=(40.2166,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,4000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.511747,"amu*angstrom^2"), barrier=(11.7661,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(805.048,"K"), coeffs=[2.99076,0.0299859,-6.3989e-05,7.54447e-08,-3.23504e-11,4861.61,13.3081], comment="""Low temperature range polynomial"""),NASA(Tmin=(805.048,"K"), Tmax=(5000,"K"), coeffs=[0.389845,0.0229029,-1.35156e-05,2.77867e-09,-1.98762e-13,5928.68,29.3184], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.037*R;(Unweighted) RMS error = 0.054*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="[CH](OO)O(1017)",
    SMILES="[CH](OO)O",
    E0=(-124.467,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(781.02,"K"), coeffs=[2.66749,0.036485,-7.06264e-05,7.90261e-08,-3.35447e-11,-14933,15.4153], comment="""Low temperature range polynomial"""),NASA(Tmin=(781.02,"K"), Tmax=(5000,"K"), coeffs=[1.68468,0.0243819,-1.44695e-05,2.99827e-09,-2.16148e-13,-14256.8,23.2599], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.062*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.030*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="O(18)",
    SMILES="[O]",
    E0=(243.357,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,29266.6,4.07318], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,29266.6,4.07318], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(15.9994,"g/mol"),
)

species(
    label="[CH2]OO(96)",
    SMILES="[CH2]OO",
    E0=(48.8247,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(2.05043,"amu*angstrom^2"), barrier=(47.1434,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1630.16,"K"), coeffs=[3.12222,0.0184835,-1.23191e-05,4.11161e-09,-5.66153e-13,5900.36,9.35927], comment="""Low temperature range polynomial"""),NASA(Tmin=(1630.16,"K"), Tmax=(5000,"K"), coeffs=[6.76119,0.00955441,-4.10306e-06,7.516e-10,-5.08675e-14,4713.94,-9.97498], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.015*R;(Unweighted) RMS error = 0.013*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.025*R;"""),
    lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
    molecularWeight=(47.0333,"g/mol"),
)

species(
    label="[CH2]O[O](97)",
    SMILES="[CH2]O[O]",
    E0=(200.831,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,841.829,841.933],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.168457,"amu*angstrom^2"), barrier=(3.87316,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(852.711,"K"), coeffs=[3.37298,0.0150685,-1.78472e-05,1.49573e-08,-5.24984e-12,24171.7,9.21854], comment="""Low temperature range polynomial"""),NASA(Tmin=(852.711,"K"), Tmax=(5000,"K"), coeffs=[3.92666,0.00989747,-4.22334e-06,7.66194e-10,-5.14866e-14,24170.8,7.18425], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.008*R;(Unweighted) RMS error = 0.012*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.028*R;"""),
    lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
    molecularWeight=(46.0254,"g/mol"),
)

species(
    label="[CH](O[O])O(868)",
    SMILES="[CH](O[O])O",
    E0=(27.5394,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,492.5,1135,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.328091,"amu*angstrom^2"), barrier=(7.54345,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.000657475,"amu*angstrom^2"), barrier=(7.46501,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(824.905,"K"), coeffs=[2.92283,0.0329425,-7.51427e-05,8.7265e-08,-3.62999e-11,3337.97,15.2608], comment="""Low temperature range polynomial"""),NASA(Tmin=(824.905,"K"), Tmax=(5000,"K"), coeffs=[0.220002,0.0225048,-1.33509e-05,2.72693e-09,-1.93452e-13,4584.93,32.6355], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.036*R;(Unweighted) RMS error = 0.050*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.029*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="C(O)[O](561)",
    SMILES="C(O)[O]",
    E0=(-176.512,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,180],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.000611355,"amu*angstrom^2"), barrier=(6.94136,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1794.12,"K"), coeffs=[4.19467,0.00669001,6.0281e-06,-7.1338e-09,1.62206e-12,-21250.2,7.16048], comment="""Low temperature range polynomial"""),NASA(Tmin=(1794.12,"K"), Tmax=(5000,"K"), coeffs=[8.72187,0.00900699,-6.2849e-06,1.29701e-09,-8.99654e-14,-24872,-22.8933], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 971.572 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.009*R;"""),
    lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
    molecularWeight=(47.0333,"g/mol"),
)

species(
    label="Ar(16)",
    SMILES="[Ar]",
    E0=(-6.17973,"kJ/mol"),
    thermo=MultiNASA(Tmin=(298,"K"), Tmax=(5000,"K"), polynomials=[NASA(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]),NASA(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366])]),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(39.348,"g/mol"),
    collisionModel=SingleExponentialDown(alpha0=20334.2, T0=None, n=None),
)

################################################################################

isomer("C(OO)[O](562)")

isomer("C(O[O])O(173)")

reactants("CH2O(14)", "HO2(20)")

reactants("O2(2)", "CH2OH(28)")

################################################################################

reaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(2.74112e+10,"cm^3/(mol*s)"), n=0.566667, Ea=(15852.7,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Cd/H2_Cd/H2;O_pri_rad)) + (Average of Ct/H_Ct/H;O_pri_rad) + (Average of Cd/H2;O_rad/NonDe + Cd/H/Nd;O_rad/NonDe + Cd/Nd2;O_rad/NonDe))Explicit rate rule for (CZ,O_rad)) [CO/H2_O,O_rad/NonDe]"""),
    transitionState=TransitionState(
        E0=(-100.754,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(=O)OO(243)", "H(17)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+11,"cm^3/(mol*s)"), n=0, Ea=(49789.6,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (CO_O,H_rad)) [CO/H/Nd_O,H_rad]"""),
    transitionState=TransitionState(
        E0=(-40.0106,"kJ/mol"),
    ),
)

reaction(
    reactants=["HO2(20)", "[CH2][O](88)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [O_rad/NonDe,Y_rad]"""),
    transitionState=TransitionState(
        E0=(197.464,"kJ/mol"),
    ),
)

reaction(
    reactants=["H(17)", "[CH](OO)[O](705)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 491 Y_rad;H_rad in R_Recombination/rules
Multiplied by reaction path degeneracy 1"""),
    transitionState=TransitionState(
        E0=(305.28,"kJ/mol"),
    ),
)

reaction(
    reactants=["OH(19)", "C([O])[O](559)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(4e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (O_pri_rad,O_sec_rad)) [O_pri_rad,O_rad/NonDe]"""),
    transitionState=TransitionState(
        E0=(71.9318,"kJ/mol"),
    ),
)

reaction(
    reactants=["H(17)", "C(O[O])[O](1016)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (H_rad,Y_rad)) [H_rad,O_rad/NonDe]"""),
    transitionState=TransitionState(
        E0=(252.039,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(OO)[O](562)"],
    products=["[CH](OO)O(1017)"],
    kinetics=Arrhenius(A=(2.28641e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [Others-R2H_S,O_rad_out,Cs_H_out_OOH/H]
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exothermic.
dHrxn(298 K)=-18.84 kJ/mol"""),
    transitionState=TransitionState(
        E0=(40.1773,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(OO)[O](562)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1.14321e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [R4H_SSS,O_rad_out,O_H_out]
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exothermic.
dHrxn(298 K)=-72.81 kJ/mol"""),
    transitionState=TransitionState(
        E0=(40.1773,"kJ/mol"),
    ),
)

reaction(
    reactants=["O(18)", "[CH2]OO(96)"],
    products=["C(OO)[O](562)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Oa)) [C_rad/H2/O,Oa]"""),
    transitionState=TransitionState(
        E0=(292.182,"kJ/mol"),
    ),
)

reaction(
    reactants=["O2(2)", "CH2OH(28)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(4.52e+12,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (O2_birad,C_pri_rad)) [O2_birad,C_rad/H2/O]"""),
    transitionState=TransitionState(
        E0=(-36.4207,"kJ/mol"),
    ),
)

reaction(
    reactants=["OH(19)", "[CH2]O[O](97)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [O_pri_rad,C_rad/H2/O]"""),
    transitionState=TransitionState(
        E0=(231.331,"kJ/mol"),
    ),
)

reaction(
    reactants=["H(17)", "[CH](O[O])O(868)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Cs_rad,H_rad)) [C_rad/H/O2,H_rad]"""),
    transitionState=TransitionState(
        E0=(239.362,"kJ/mol"),
    ),
)

reaction(
    reactants=["H(17)", "C(O[O])[O](1016)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (H_rad,Y_rad)) [H_rad,O_rad/NonDe]"""),
    transitionState=TransitionState(
        E0=(252.039,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(O[O])O(173)"],
    products=["[CH](OO)O(1017)"],
    kinetics=Arrhenius(A=(6e+08,"s^-1"), n=1.23, Ea=(154180,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 850 R3H_SS_OC;O_rad_out;Cs_H_out_H/NonDeO in intra_H_migration/rules
Multiplied by reaction path degeneracy 2
Kinetics were estimated in this direction instead of the reverse because:
This direction matched an entry in intra_H_migration/rules, the other was just an estimate.
dHrxn(298 K)=53.97 kJ/mol"""),
    transitionState=TransitionState(
        E0=(-23.527,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(O[O])O(173)"],
    products=["CH2O(14)", "HO2(20)"],
    kinetics=Arrhenius(A=(6.813e+10,"s^-1","*|/",10), n=0.439, Ea=(61100.6,"J/mol"), T0=(1,"K"), Tmin=(600,"K"), Tmax=(2000,"K"), comment="""Matched rule 848 OCOO in HO2_Elimination_from_PeroxyRadical/rules
Multiplied by reaction path degeneracy 1Ea raised from 49.8 to 61.1 kJ/mol to match endothermicity of reaction."""),
    transitionState=TransitionState(
        E0=(-116.607,"kJ/mol"),
    ),
)

reaction(
    reactants=["O(18)", "C(O)[O](561)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Oa)) [O_rad/NonDe,Oa]"""),
    transitionState=TransitionState(
        E0=(66.8449,"kJ/mol"),
    ),
)

################################################################################

bathGas = {
    "Ar(16)": 1,
}

temperatures(Tmin=(290,"K"), Tmax=(3500,"K"), count=8)
pressures(Pmin=(0.02,"bar"), Pmax=(100,"bar"), count=5)
energies(dE=(1,"kcal/mol"), count=200)
method("modified strong collision")
interpolationModel("chebyshev", 6, 4)

################################################################################

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["C(OO)[O](562)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [0.371553, 1.84739, -0.00141132, -0.000747759],
            [1.17541, 0.00226789, 0.00152363, 0.000805177],
            [0.305795, -0.0012228, -0.000820699, -0.000432975],
            [0.173628, -0.00012297, -8.46683e-05, -4.65972e-05],
            [0.114994, -3.46418e-05, -2.29247e-05, -1.18011e-05],
            [0.0244073, -0.000115649, -7.78348e-05, -4.12571e-05],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["C(=O)OO(243)", "H(17)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-4.66601, -0.00718914, -0.00481199, -0.00252686],
            [7.13498, 0.0101287, 0.00676612, 0.00354088],
            [0.262708, -0.00518557, -0.00345224, -0.00179595],
            [0.120284, 0.00116645, 0.000762937, 0.000384538],
            [-0.0330794, -0.000244731, -0.000155894, -7.4725e-05],
            [0.0407543, -0.000174319, -0.000119494, -6.52799e-05],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["HO2(20)", "[CH2][O](88)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-22.1058, -0.055831, -0.0351627, -0.0165219],
            [25.9413, 0.08117, 0.0504608, 0.0230957],
            [-0.034418, -0.0337342, -0.0200622, -0.00833116],
            [-0.0281262, 0.00530801, 0.00241599, 0.00028411],
            [-0.0156245, 0.00147592, 0.00125321, 0.000878681],
            [-0.00523533, -0.0017259, -0.00108443, -0.000500786],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["H(17)", "[CH](OO)[O](705)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-35.0518, -0.0780417, -0.0476986, -0.0211129],
            [35.4855, 0.113761, 0.0682883, 0.0290616],
            [0.0919608, -0.0452186, -0.0252975, -0.00901825],
            [-0.0177194, 0.00584017, 0.00175442, -0.000891324],
            [-0.0319173, 0.00190444, 0.0017828, 0.00133321],
            [-0.0331881, -0.00111205, -0.000698892, -0.000306284],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["OH(19)", "C([O])[O](559)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-10.7632, -0.0231419, -0.0151897, -0.00770754],
            [15.8387, 0.0337053, 0.0220021, 0.0110535],
            [-0.0272898, -0.0156599, -0.0100788, -0.00493183],
            [-0.0714475, 0.00331046, 0.00199994, 0.000857437],
            [-0.0668061, 0.000147054, 0.000169281, 0.000151671],
            [-0.0495987, -0.00073753, -0.000495899, -0.000261964],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["H(17)", "C(O[O])[O](1016)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-30.2855, -0.0710338, -0.0438396, -0.0197909],
            [30.8778, 0.103454, 0.0628126, 0.0273864],
            [0.0251141, -0.0415996, -0.023757, -0.00894217],
            [-0.0344665, 0.00543982, 0.00187338, -0.000518576],
            [-0.0397443, 0.00217771, 0.00183679, 0.00126512],
            [-0.033874, -0.00165011, -0.00100043, -0.000420525],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["[CH](OO)O(1017)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-11.538, -0.0183711, -0.0121341, -0.00622597],
            [14.1113, 0.0262467, 0.0172549, 0.00877962],
            [0.449398, -0.0123644, -0.00804341, -0.00401497],
            [0.144776, 0.00254452, 0.00157345, 0.000710013],
            [0.0445535, -8.12166e-07, 4.31116e-05, 6.15426e-05],
            [0.00797995, -0.000569828, -0.000384035, -0.00020382],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["C(O[O])O(173)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-11.839, -0.0183711, -0.0121341, -0.00622597],
            [14.1113, 0.0262467, 0.0172549, 0.00877962],
            [0.449398, -0.0123644, -0.00804341, -0.00401497],
            [0.144776, 0.00254452, 0.00157345, 0.000710013],
            [0.0445535, -8.12166e-07, 4.31116e-05, 6.15426e-05],
            [0.00797995, -0.000569828, -0.000384035, -0.00020382],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["O(18)", "[CH2]OO(96)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-34.2541, -0.0782077, -0.0478047, -0.0211634],
            [34.2397, 0.113916, 0.0683948, 0.0291178],
            [0.145859, -0.0450253, -0.0251985, -0.00899115],
            [0.0597228, 0.00534313, 0.00147533, -0.000992797],
            [0.0268483, 0.00234647, 0.00202, 0.00140834],
            [0.0100234, -0.00133165, -0.000797896, -0.000318097],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["O2(2)", "CH2OH(28)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-1.50089, -0.461804, -0.191911, -0.0276239],
            [6.84108, 0.461088, 0.162409, 2.02954e-05],
            [-0.147956, 0.044382, 0.0463064, 0.0252749],
            [-0.156927, -0.0301777, -0.00680307, 0.00701992],
            [-0.0980618, -0.0202961, -0.0114626, -0.002984],
            [-0.0511128, -0.00249948, -0.00337682, -0.00294466],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["OH(19)", "[CH2]O[O](97)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-27.1553, -0.0864094, -0.0536139, -0.0244593],
            [29.1545, 0.103744, 0.0629168, 0.0273489],
            [0.0473023, -0.0157677, -0.00778118, -0.0016995],
            [-0.0466656, -0.00398314, -0.00310952, -0.00198896],
            [-0.0441844, -0.000851281, -0.000617434, -0.000375543],
            [-0.0311044, 0.000371031, 0.000284557, 0.000180301],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["H(17)", "[CH](O[O])O(868)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-27.8318, -0.0869445, -0.0538707, -0.0245085],
            [29.7723, 0.10522, 0.0637116, 0.0276028],
            [-0.000923386, -0.0170229, -0.00847908, -0.00194528],
            [-0.105275, -0.00384033, -0.0030658, -0.00200911],
            [-0.0981514, -0.000507527, -0.000404102, -0.000279011],
            [-0.0733271, 0.000169497, 0.000181869, 0.00015417],
        ],
        kunits="m^3/(mol*s)",
    ),
)

pdepreaction(
    reactants=["CH2O(14)", "HO2(20)"],
    products=["O(18)", "C(O)[O](561)"],
    kinetics=Chebyshev(
        Tmin=(290,"K"),
        Tmax=(3500,"K"),
        Pmin=(0.02,"bar"),
        Pmax=(100,"bar"),
        coeffs=[
            [-12.2377, -0.176344, -0.0992548, -0.0366037],
            [15.0847, 0.206653, 0.110732, 0.0355793],
            [-0.119338, -0.019241, -0.00332514, 0.00565778],
            [-0.132112, -0.0125194, -0.00857405, -0.00432693],
            [-0.10286, -0.00335925, -0.00272485, -0.00187645],
            [-0.0722092, 0.000834377, 0.000533522, 0.000225508],
        ],
        kunits="m^3/(mol*s)",
    ),
)

network580_1.py

################################################################################
#
#   MEASURE file for Network #580
#
#   Generated on Wed Jun 13 16:41:20 2012
#
################################################################################


species(
    label="C(O[O])O(173)",
    SMILES="C(O[O])O",
    E0=(-177.707,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,492.5,1135,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.134355,"amu*angstrom^2"), barrier=(3.08908,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.137552,"amu*angstrom^2"), barrier=(3.16259,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(806.668,"K"), coeffs=[2.89526,0.0321102,-6.44541e-05,7.4957e-08,-3.20074e-11,-21345.2,13.9778], comment="""Low temperature range polynomial"""),NASA(Tmin=(806.668,"K"), Tmax=(5000,"K"), coeffs=[0.32495,0.0249764,-1.42237e-05,2.89459e-09,-2.06163e-13,-20283.7,29.8348], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.038*R;(Unweighted) RMS error = 0.055*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="CH2O(14)",
    SMILES="C=O",
    E0=(-119.646,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=1,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1022.66,"K"), coeffs=[4.3956,-0.00638427,2.64474e-05,-2.46798e-08,7.60843e-12,-14409.7,2.13452], comment="""Low temperature range polynomial"""),NASA(Tmin=(1022.66,"K"), Tmax=(5000,"K"), coeffs=[2.49389,0.00737421,-3.00335e-06,5.62186e-10,-3.95991e-14,-14351.2,9.73594], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 451.307 K. Weighted RMS error = 0.014*R;(Unweighted) RMS error = 0.016*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(30.026,"g/mol"),
)

species(
    label="HO2(20)",
    SMILES="O[O]",
    E0=(3.03887,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([1278.55,1278.56,3701.53],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(899.936,"K"), coeffs=[4.03169,-0.00280127,1.54398e-05,-1.74067e-08,6.39229e-12,362.312,4.79994], comment="""Low temperature range polynomial"""),NASA(Tmin=(899.936,"K"), Tmax=(5000,"K"), coeffs=[3.83177,0.00253244,-8.59319e-07,1.56195e-10,-1.13418e-14,218.294,4.74329], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 895.295 K. Weighted RMS error = 0.009*R;(Unweighted) RMS error = 0.009*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(33.0067,"g/mol"),
)

species(
    label="O2(2)",
    SMILES="[O][O]",
    E0=(-8.80538,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([1489.66],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(944.191,"K"), coeffs=[3.91332,-0.00381294,1.15572e-05,-1.11285e-08,3.66567e-12,-1079.64,3.08733], comment="""Low temperature range polynomial"""),NASA(Tmin=(944.191,"K"), Tmax=(5000,"K"), coeffs=[3.19612,0.00155964,-6.86282e-07,1.346e-10,-9.78943e-15,-1048.25,5.95524], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(31.9988,"g/mol"),
)

species(
    label="CH2OH(28)",
    SMILES="[CH2]O",
    E0=(-27.6153,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,916.95,3761.2],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.0106003,"amu*angstrom^2"), barrier=(6.32449,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(902.306,"K"), coeffs=[3.61831,0.00523906,1.09168e-05,-1.78655e-08,7.42668e-12,-3308.67,6.76255], comment="""Low temperature range polynomial"""),NASA(Tmin=(902.306,"K"), Tmax=(5000,"K"), coeffs=[5.05851,0.00592383,-1.97358e-06,3.41486e-10,-2.36561e-14,-3856.35,-1.63219], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 872.495 K. Weighted RMS error = 0.016*R;(Unweighted) RMS error = 0.015*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""),
    lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
    molecularWeight=(31.0339,"g/mol"),
)

species(
    label="OH(19)",
    SMILES="[OH]",
    E0=(30.5007,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3299.85],"cm^-1")),
        torsions=[
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(966.605,"K"), coeffs=[3.50534,0.00114433,-4.2813e-06,5.34165e-09,-2.01187e-12,3663.55,1.92833], comment="""Low temperature range polynomial"""),NASA(Tmin=(966.605,"K"), Tmax=(5000,"K"), coeffs=[3.07958,0.000645439,1.20381e-09,-3.1661e-11,3.68145e-15,3851.48,4.51424], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 673.902 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(17.0073,"g/mol"),
)

species(
    label="[CH2]O[O](97)",
    SMILES="[CH2]O[O]",
    E0=(200.831,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,841.829,841.933],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.168457,"amu*angstrom^2"), barrier=(3.87316,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(852.711,"K"), coeffs=[3.37298,0.0150685,-1.78472e-05,1.49573e-08,-5.24984e-12,24171.7,9.21854], comment="""Low temperature range polynomial"""),NASA(Tmin=(852.711,"K"), Tmax=(5000,"K"), coeffs=[3.92666,0.00989747,-4.22334e-06,7.66194e-10,-5.14866e-14,24170.8,7.18425], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.008*R;(Unweighted) RMS error = 0.012*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.028*R;"""),
    lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
    molecularWeight=(46.0254,"g/mol"),
)

species(
    label="H(17)",
    SMILES="[H]",
    E0=(211.822,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,25473.8,-0.446231], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,25473.8,-0.446231], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.000*R;"""),
    lennardJones=LennardJones(sigma=(5.949e-10,"m"), epsilon=(5.51294e-21,"J")),
    molecularWeight=(1.00794,"g/mol"),
)

species(
    label="[CH](O[O])O(868)",
    SMILES="[CH](O[O])O",
    E0=(27.5394,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,492.5,1135,1000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.328091,"amu*angstrom^2"), barrier=(7.54345,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.000657475,"amu*angstrom^2"), barrier=(7.46501,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(824.905,"K"), coeffs=[2.92283,0.0329425,-7.51427e-05,8.7265e-08,-3.62999e-11,3337.97,15.2608], comment="""Low temperature range polynomial"""),NASA(Tmin=(824.905,"K"), Tmax=(5000,"K"), coeffs=[0.220002,0.0225048,-1.33509e-05,2.72693e-09,-1.93452e-13,4584.93,32.6355], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.036*R;(Unweighted) RMS error = 0.050*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.029*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="C(O[O])[O](1016)",
    SMILES="C(O[O])[O]",
    E0=(40.2166,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,4000],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.511747,"amu*angstrom^2"), barrier=(11.7661,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=3,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(805.048,"K"), coeffs=[2.99076,0.0299859,-6.3989e-05,7.54447e-08,-3.23504e-11,4861.61,13.3081], comment="""Low temperature range polynomial"""),NASA(Tmin=(805.048,"K"), Tmax=(5000,"K"), coeffs=[0.389845,0.0229029,-1.35156e-05,2.77867e-09,-1.98762e-13,5928.68,29.3184], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.037*R;(Unweighted) RMS error = 0.054*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(62.0248,"g/mol"),
)

species(
    label="[CH](OO)O(1017)",
    SMILES="[CH](OO)O",
    E0=(-124.467,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(781.02,"K"), coeffs=[2.66749,0.036485,-7.06264e-05,7.90261e-08,-3.35447e-11,-14933,15.4153], comment="""Low temperature range polynomial"""),NASA(Tmin=(781.02,"K"), Tmax=(5000,"K"), coeffs=[1.68468,0.0243819,-1.44695e-05,2.99827e-09,-2.16148e-13,-14256.8,23.2599], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.062*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.030*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="C(OO)[O](562)",
    SMILES="C(OO)[O]",
    E0=(-104.633,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,293.918],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.193642,"amu*angstrom^2"), barrier=(11.8711,"kJ/mol"), symmetry=1),
            HinderedRotor(inertia=(0.193645,"amu*angstrom^2"), barrier=(11.8712,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(831.577,"K"), coeffs=[0.580029,0.0467039,-7.07861e-05,5.42744e-08,-1.61364e-11,-12456.7,22.0229], comment="""Low temperature range polynomial"""),NASA(Tmin=(831.577,"K"), Tmax=(5000,"K"), coeffs=[8.26869,0.00972043,-4.07517e-06,7.92984e-10,-5.8062e-14,-13735.4,-13.6525], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.035*R;(Unweighted) RMS error = 0.031*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
    lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")),
    molecularWeight=(63.0327,"g/mol"),
)

species(
    label="O(18)",
    SMILES="[O]",
    E0=(243.357,"kJ/mol"),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,29266.6,4.07318], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,29266.6,4.07318], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(15.9994,"g/mol"),
)

species(
    label="C(O)[O](561)",
    SMILES="C(O)[O]",
    E0=(-176.512,"kJ/mol"),
    states=States(
        vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,180],"cm^-1")),
        torsions=[
            HinderedRotor(inertia=(0.000611355,"amu*angstrom^2"), barrier=(6.94136,"kJ/mol"), symmetry=1),
        ],
        frequencyScaleFactor=1.0,
        spinMultiplicity=2,
    ),
    thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1794.12,"K"), coeffs=[4.19467,0.00669001,6.0281e-06,-7.1338e-09,1.62206e-12,-21250.2,7.16048], comment="""Low temperature range polynomial"""),NASA(Tmin=(1794.12,"K"), Tmax=(5000,"K"), coeffs=[8.72187,0.00900699,-6.2849e-06,1.29701e-09,-8.99654e-14,-24872,-22.8933], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 971.572 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.009*R;"""),
    lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
    molecularWeight=(47.0333,"g/mol"),
)

species(
    label="Ar(16)",
    SMILES="[Ar]",
    E0=(-6.17973,"kJ/mol"),
    thermo=MultiNASA(Tmin=(298,"K"), Tmax=(5000,"K"), polynomials=[NASA(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]),NASA(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366])]),
    lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
    molecularWeight=(39.348,"g/mol"),
    collisionModel=SingleExponentialDown(alpha0=20334.2, T0=None, n=None),
)

################################################################################

isomer("C(O[O])O(173)")

reactants("CH2O(14)", "HO2(20)")

reactants("O2(2)", "CH2OH(28)")

################################################################################

reaction(
    reactants=["C(O[O])O(173)"],
    products=["CH2O(14)", "HO2(20)"],
    kinetics=Arrhenius(A=(6.813e+10,"s^-1","*|/",10), n=0.439, Ea=(61100.6,"J/mol"), T0=(1,"K"), Tmin=(600,"K"), Tmax=(2000,"K"), comment="""Matched rule 848 OCOO in HO2_Elimination_from_PeroxyRadical/rules
Multiplied by reaction path degeneracy 1Ea raised from 49.8 to 61.1 kJ/mol to match endothermicity of reaction."""),
    transitionState=TransitionState(
        E0=(-116.607,"kJ/mol"),
    ),
)

reaction(
    reactants=["O2(2)", "CH2OH(28)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(4.52e+12,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (O2_birad,C_pri_rad)) [O2_birad,C_rad/H2/O]"""),
    transitionState=TransitionState(
        E0=(-36.4207,"kJ/mol"),
    ),
)

reaction(
    reactants=["OH(19)", "[CH2]O[O](97)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [O_pri_rad,C_rad/H2/O]"""),
    transitionState=TransitionState(
        E0=(231.331,"kJ/mol"),
    ),
)

reaction(
    reactants=["H(17)", "[CH](O[O])O(868)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Cs_rad,H_rad)) [C_rad/H/O2,H_rad]"""),
    transitionState=TransitionState(
        E0=(239.362,"kJ/mol"),
    ),
)

reaction(
    reactants=["H(17)", "C(O[O])[O](1016)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (H_rad,Y_rad)) [H_rad,O_rad/NonDe]"""),
    transitionState=TransitionState(
        E0=(252.039,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(O[O])O(173)"],
    products=["[CH](OO)O(1017)"],
    kinetics=Arrhenius(A=(6e+08,"s^-1"), n=1.23, Ea=(154180,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 850 R3H_SS_OC;O_rad_out;Cs_H_out_H/NonDeO in intra_H_migration/rules
Multiplied by reaction path degeneracy 2
Kinetics were estimated in this direction instead of the reverse because:
This direction matched an entry in intra_H_migration/rules, the other was just an estimate.
dHrxn(298 K)=53.97 kJ/mol"""),
    transitionState=TransitionState(
        E0=(-23.527,"kJ/mol"),
    ),
)

reaction(
    reactants=["C(OO)[O](562)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1.14321e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [R4H_SSS,O_rad_out,O_H_out]
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exothermic.
dHrxn(298 K)=-72.81 kJ/mol"""),
    transitionState=TransitionState(
        E0=(40.1773,"kJ/mol"),
    ),
)

reaction(
    reactants=["O(18)", "C(O)[O](561)"],
    products=["C(O[O])O(173)"],
    kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Oa)) [O_rad/NonDe,Oa]"""),
    transitionState=TransitionState(
        E0=(66.8449,"kJ/mol"),
    ),
)

################################################################################

bathGas = {
    "Ar(16)": 1,
}

temperatures(Tmin=(290,"K"), Tmax=(3500,"K"), count=8)
pressures(Pmin=(0.02,"bar"), Pmax=(100,"bar"), count=5)
energies(dE=(1,"kcal/mol"), count=200)
method("modified strong collision")
interpolationModel("chebyshev", 6, 4)