species(
    label = '[O]OO[CH]O(1383)',
    structure = SMILES('[O]OO[CH]O'),
    E0 = (37.467,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,472.247,472.552,472.825,473.226,2965.82],'cm^-1')),
        HinderedRotor(inertia=(0.0165305,'amu*angstrom^2'), symmetry=1, barrier=(2.61973,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0998116,'amu*angstrom^2'), symmetry=1, barrier=(15.7975,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0997192,'amu*angstrom^2'), symmetry=1, barrier=(15.7977,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (78.0242,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.0483,0.040959,-5.06063e-05,2.61577e-08,-3.72424e-12,4578.48,20.3318], Tmin=(100,'K'), Tmax=(849.39,'K')), NASAPolynomial(coeffs=[12.3291,0.00235782,2.31531e-07,-1.41287e-10,1.27168e-14,2477.99,-29.6727], Tmin=(849.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.467,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(145.503,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(OCJO) + radical(ROOJ)"""),
)

species(
    label = 'HOCHO(59)',
    structure = SMILES('O=CO'),
    E0 = (-389.211,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1051.41,1051.94,1052.55,2787.25,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00861396,'amu*angstrom^2'), symmetry=1, barrier=(6.76824,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4005.91,'J/mol'), sigma=(3.626,'angstroms'), dipoleMoment=(1.7,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.89836,-0.00355878,3.55205e-05,-4.385e-08,1.71078e-11,-46778.6,7.34954], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.61383,0.00644964,-2.29083e-06,3.6716e-10,-2.18737e-14,-45330.3,0.847884], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-389.211,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HOCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'O2(S)(4921)',
    structure = SMILES('O=O'),
    E0 = (85.6848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1487.4],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1857.18,'J/mol'), sigma=(4.34667,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=290.09 K, Pc=51.31 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53732,-0.00121571,5.31618e-06,-4.89443e-09,1.45845e-12,10304.5,4.68368], Tmin=(100,'K'), Tmax=(1074.56,'K')), NASAPolynomial(coeffs=[3.15382,0.00167804,-7.69971e-07,1.51275e-10,-1.08782e-14,10302.3,6.16754], Tmin=(1074.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.6848,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2(S)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'O2(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[O]OOC=O(16707)',
    structure = SMILES('[O]OOC=O'),
    E0 = (-201.902,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,511.713,511.728,511.736,511.751],'cm^-1')),
        HinderedRotor(inertia=(0.000643701,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.247198,'amu*angstrom^2'), symmetry=1, barrier=(45.9365,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (77.0162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.00135,0.00571148,5.6317e-05,-8.74835e-08,3.66583e-11,-24232.2,17.7463], Tmin=(100,'K'), Tmax=(925.966,'K')), NASAPolynomial(coeffs=[14.8313,-0.00354132,3.51137e-06,-6.55248e-10,3.76115e-14,-28217.2,-48.1044], Tmin=(925.966,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-201.902,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(O2s-OsH) + group(Cds-OdOsH) + radical(ROOJ)"""),
)

species(
    label = '[O]COO[O](16708)',
    structure = SMILES('[O]COO[O]'),
    E0 = (75.9047,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,530.426,530.438,530.439,530.449,530.451,530.451],'cm^-1')),
        HinderedRotor(inertia=(0.000599112,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000599129,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (78.0242,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.60962,0.0222713,3.68886e-06,-2.60112e-08,1.28967e-11,9186.87,18.9996], Tmin=(100,'K'), Tmax=(949.896,'K')), NASAPolynomial(coeffs=[11.6788,0.00469816,-1.11768e-06,2.11393e-10,-1.83595e-14,6533.78,-29.1836], Tmin=(949.896,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.9047,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ) + radical(OCOJ)"""),
)

species(
    label = '[O][CH]OOO(16709)',
    structure = SMILES('[O][CH]OOO'),
    E0 = (112.86,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (78.0242,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.34289,0.0417119,-7.07009e-05,6.73058e-08,-2.50951e-11,13628.5,18.9861], Tmin=(100,'K'), Tmax=(808.713,'K')), NASAPolynomial(coeffs=[4.84847,0.0192195,-1.02495e-05,2.03022e-09,-1.42573e-13,13553.5,9.47193], Tmin=(808.713,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(112.86,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(145.503,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(OCJO) + radical(OCOJ)"""),
)

species(
    label = '[O][CH]O(171)',
    structure = SMILES('[O][CH]O'),
    E0 = (5.37818,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,1989.68],'cm^-1')),
        HinderedRotor(inertia=(0.0937094,'amu*angstrom^2'), symmetry=1, barrier=(2.15456,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40204,0.0209571,-4.96202e-05,5.95355e-08,-2.44634e-11,660.882,10.3084], Tmin=(100,'K'), Tmax=(868.739,'K')), NASAPolynomial(coeffs=[-0.343229,0.0179325,-9.40003e-06,1.81361e-09,-1.23835e-13,2076.48,32.2523], Tmin=(868.739,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.37818,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + radical(OCJO) + radical(OCOJ)"""),
)

species(
    label = 'O=COOO(16710)',
    structure = SMILES('O=COOO'),
    E0 = (-353.907,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.0242,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.71856,0.00952356,6.02647e-05,-9.58275e-08,4.00108e-11,-42501.9,18.0024], Tmin=(100,'K'), Tmax=(936.263,'K')), NASAPolynomial(coeffs=[16.6377,-0.00225698,2.7395e-06,-4.66703e-10,2.1838e-14,-47198.3,-59.3947], Tmin=(936.263,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-353.907,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(145.503,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(O2s-OsH) + group(Cds-OdOsH)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'OC1OO1(16704)',
    structure = SMILES('OC1OO1'),
    E0 = (-206.493,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (62.0248,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.32945,0.00933048,1.65019e-05,-2.99953e-08,1.30394e-11,-24806.1,11.6492], Tmin=(100,'K'), Tmax=(907.452,'K')), NASAPolynomial(coeffs=[7.37247,0.00571387,-1.00016e-06,1.12641e-10,-7.48703e-15,-26124.8,-10.6859], Tmin=(907.452,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-206.493,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + ring(dioxirane)"""),
)

species(
    label = 'OC1OOO1(16705)',
    structure = SMILES('OC1OOO1'),
    E0 = (-165.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.0242,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.25143,0.00512688,4.59932e-05,-6.10295e-08,2.23227e-11,-19841.7,15.0273], Tmin=(100,'K'), Tmax=(1010.65,'K')), NASAPolynomial(coeffs=[9.24005,0.0104855,-5.09132e-06,1.11908e-09,-8.85391e-14,-22536.3,-21.2703], Tmin=(1010.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-165.28,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsOs) + group(Cs-OsOsOsH) + ring(Cyclobutane)"""),
)

species(
    label = 'HCOH(T)(285)',
    structure = SMILES('[CH]O'),
    E0 = (205.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,403.876,3308.82],'cm^-1')),
        HinderedRotor(inertia=(0.0103144,'amu*angstrom^2'), symmetry=1, barrier=(22.7121,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75938,0.0029613,8.90411e-06,-1.35016e-08,5.39816e-12,24775.6,6.76286], Tmin=(100,'K'), Tmax=(940.429,'K')), NASAPolynomial(coeffs=[5.09112,0.00321239,-9.31686e-07,1.59615e-10,-1.15729e-14,24263.5,-0.971], Tmin=(940.429,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""HCOH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[O]O[O](145)',
    structure = SMILES('[O]O[O]'),
    E0 = (192.544,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([767.866,3898.78,3898.78],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (47.9982,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3633.48,'J/mol'), sigma=(5.77645,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=567.54 K, Pc=42.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4747,0.0046895,-6.33891e-06,3.99272e-09,-7.67843e-13,23182.7,11.3223], Tmin=(100,'K'), Tmax=(1873.29,'K')), NASAPolynomial(coeffs=[2.72453,0.000671697,1.37806e-06,-3.54977e-10,2.60903e-14,24449.8,18.0441], Tmin=(1873.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.544,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + radical(ROOJ) + radical(ROOJ)"""),
)

species(
    label = '[O]O[CH]O(4538)',
    structure = SMILES('[O]O[CH]O'),
    E0 = (9.28844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,492.5,1135,1000],'cm^-1')),
        HinderedRotor(inertia=(0.156407,'amu*angstrom^2'), symmetry=1, barrier=(3.59612,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156804,'amu*angstrom^2'), symmetry=1, barrier=(3.60523,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (62.0248,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.58857,0.0452524,-0.00011197,1.22556e-07,-4.65581e-11,1154.51,14.2974], Tmin=(100,'K'), Tmax=(891.504,'K')), NASAPolynomial(coeffs=[-0.0459,0.0212294,-1.12418e-05,2.13324e-09,-1.41938e-13,3048.61,34.6933], Tmin=(891.504,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(9.28844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(170.447,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(OCJO)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (37.467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (45.776,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (37.467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (189.877,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (206.437,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (37.467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (62.4402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (167.171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (45.7513,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (398.45,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (252.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[O]OO[CH]O(1383)'],
    products = ['HOCHO(59)', 'O2(S)(4921)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', '[O]OOC=O(16707)'],
    products = ['[O]OO[CH]O(1383)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['O2(2)', 'HOCHO(59)'],
    products = ['[O]OO[CH]O(1383)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(8000,'m^3/(mol*s)'), n=1.39, Ea=(435.3,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O2b]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 433.6 to 435.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['[O]COO[O](16708)'],
    products = ['[O]OO[CH]O(1383)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4.3e+14,'s^-1','+|-',2), n=-0.27, Ea=(113.972,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""Estimated using template [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[O][CH]OOO(16709)'],
    products = ['[O]OO[CH]O(1383)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(36450.5,'s^-1'), n=1.97932, Ea=(93.5766,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;O_rad_out;XH_out] for rate rule [R5HJ_1;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['O2(2)', '[O][CH]O(171)'],
    products = ['[O]OO[CH]O(1383)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.30125e+06,'m^3/(mol*s)'), n=0.185611, Ea=(40.7106,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -25.4 to 40.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction7',
    reactants = ['[O]OO[CH]O(1383)'],
    products = ['O=COOO(16710)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O]OO[CH]O(1383)'],
    products = ['O(4)', 'OC1OO1(16704)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.27e+09,'s^-1'), n=1.06, Ea=(129.704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO;C_sec_rad_intra;OOJ] for rate rule [R2OO;C_rad/H/NonDeO_intra;OOJ]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[O]OO[CH]O(1383)'],
    products = ['OC1OOO1(16705)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeO;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['HCOH(T)(285)', '[O]O[O](145)'],
    products = ['[O]OO[CH]O(1383)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2711.41,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['O(4)', '[O]O[CH]O(4538)'],
    products = ['[O]OO[CH]O(1383)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '3069',
    isomers = [
        '[O]OO[CH]O(1383)',
    ],
    reactants = [
        ('HOCHO(59)', 'O2(S)(4921)'),
        ('O2(2)', 'HOCHO(59)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3069',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

