species(
    label = '[O]CC([O])=O(440)',
    structure = SMILES('[O]CC([O])=O'),
    E0 = (-119.408,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,180,1026.19,1026.37,1026.39,1026.48,1026.49,1026.55],'cm^-1')),
        HinderedRotor(inertia=(0.224495,'amu*angstrom^2'), symmetry=1, barrier=(5.16158,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5682,0.0180632,-6.28902e-06,-1.10031e-10,2.24561e-13,-14353.9,13.8178], Tmin=(100,'K'), Tmax=(2170.07,'K')), NASAPolynomial(coeffs=[12.4015,0.00868179,-4.57432e-06,8.28557e-10,-5.23821e-14,-19812.6,-39.3854], Tmin=(2170.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(C=OCOJ)"""),
)

species(
    label = 'CO2(13)',
    structure = SMILES('O=C=O'),
    E0 = (-403.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([459.165,1086.68,1086.68,2300.04],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1622.99,'J/mol'), sigma=(3.941,'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=[3.2779,0.00275787,7.12772e-06,-1.07853e-08,4.14219e-12,-48475.6,5.97857], Tmin=(100,'K'), Tmax=(988.19,'K')), NASAPolynomial(coeffs=[4.55073,0.00290726,-1.14642e-06,2.25794e-10,-1.69523e-14,-48986,-1.4567], Tmin=(988.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-403.131,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""CO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CH2O(19)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[O]C1([O])CO1(3274)',
    structure = SMILES('[O]C1([O])CO1'),
    E0 = (3.79398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.02867,0.0280369,-4.58383e-05,4.62104e-08,-1.63292e-11,485.23,15.082], Tmin=(100,'K'), Tmax=(985.832,'K')), NASAPolynomial(coeffs=[0.177033,0.0211271,-7.20588e-06,1.07007e-09,-5.97314e-14,1945.49,33.3534], Tmin=(985.832,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.79398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + radical(CCOJ) + radical(CCOJ)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'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]C(=O)C=O(437)',
    structure = SMILES('[O]C(=O)C=O'),
    E0 = (-220.22,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,180,558.619,677.857,678.33,3890.27],'cm^-1')),
        HinderedRotor(inertia=(1.37408,'amu*angstrom^2'), symmetry=1, barrier=(31.5929,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0275,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.9468,0.0265976,-2.97426e-05,1.90558e-08,-5.37274e-12,-26451.4,14.3847], Tmin=(100,'K'), Tmax=(825.871,'K')), NASAPolynomial(coeffs=[5.38715,0.0147781,-8.27523e-06,1.72678e-09,-1.27056e-13,-26854.5,3.07832], Tmin=(825.871,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-220.22,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)"""),
)

species(
    label = '[O][C]=O(1735)',
    structure = SMILES('[O][C]=O'),
    E0 = (31.6077,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75519,0.00179666,1.0886e-05,-1.61158e-08,6.19001e-12,3813.51,8.46922], Tmin=(100,'K'), Tmax=(1013.34,'K')), NASAPolynomial(coeffs=[6.47858,0.000188944,-2.6734e-07,1.25299e-10,-1.33679e-14,2792.17,-7.02172], Tmin=(1013.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.6077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo library: thermo_DFT_CCSDTF12_BAC + radical((O)CJOH) + radical(OJC=O)"""),
)

species(
    label = '[CH2][O](221)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    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=[3.88411,-0.00363913,3.28554e-05,-4.13626e-08,1.59638e-11,23210.8,7.47974], Tmin=(100,'K'), Tmax=(933.052,'K')), NASAPolynomial(coeffs=[6.69328,0.000290113,8.61343e-07,-1.56333e-10,7.33633e-15,21991.3,-9.6039], Tmin=(933.052,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CsJOH) + radical(H3COJ)"""),
)

species(
    label = '[O]C(=O)[CH]O(3291)',
    structure = SMILES('[O]C([O])=CO'),
    E0 = (-249.647,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.641371,0.049514,-5.71632e-05,2.85306e-08,-5.01911e-12,-29883.6,19.7649], Tmin=(100,'K'), Tmax=(1733.82,'K')), NASAPolynomial(coeffs=[16.4068,-0.00425609,4.40785e-06,-9.31625e-10,6.36023e-14,-32735.3,-57.4287], Tmin=(1733.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-249.647,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = '[O][CH]C(=O)O(3292)',
    structure = SMILES('[O]C=C([O])O'),
    E0 = (-249.647,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.641371,0.049514,-5.71632e-05,2.85306e-08,-5.01911e-12,-29883.6,19.7649], Tmin=(100,'K'), Tmax=(1733.82,'K')), NASAPolynomial(coeffs=[16.4068,-0.00425609,4.40785e-06,-9.31625e-10,6.36023e-14,-32735.3,-57.4287], Tmin=(1733.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-249.647,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = '[O]C[C]1OO1(3293)',
    structure = SMILES('[O]C[C]1OO1'),
    E0 = (208.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74117,0.0235304,-8.23664e-06,-8.48887e-09,5.9201e-12,25129.9,17.2975], Tmin=(100,'K'), Tmax=(918.048,'K')), NASAPolynomial(coeffs=[8.51927,0.00925108,-2.70895e-06,4.25495e-10,-2.80751e-14,23609.8,-12.5853], Tmin=(918.048,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(208.533,'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(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(dioxirane) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = '[O][C]1COO1(3294)',
    structure = SMILES('[O][C]1COO1'),
    E0 = (215.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.96451,0.0281391,-4.39261e-05,4.93941e-08,-2.14316e-11,25891.7,14.1934], Tmin=(100,'K'), Tmax=(798.22,'K')), NASAPolynomial(coeffs=[0.887688,0.0251378,-1.3089e-05,2.59475e-09,-1.83166e-13,26650.4,26.4206], Tmin=(798.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane) + radical(Cs_P) + radical(CCOJ)"""),
)

species(
    label = 'O=CC(=O)O(3295)',
    structure = SMILES('O=CC(=O)O'),
    E0 = (-481.809,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.79803,0.025593,-1.64983e-05,4.66666e-09,-5.12196e-13,-57904.5,13.8298], Tmin=(100,'K'), Tmax=(2089.61,'K')), NASAPolynomial(coeffs=[11.4246,0.0090793,-4.64392e-06,8.84575e-10,-5.96992e-14,-61509.7,-34.146], Tmin=(2089.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-481.809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)"""),
)

species(
    label = 'O=C1COO1(3273)',
    structure = SMILES('O=C1COO1'),
    E0 = (-263.066,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.37362,-0.0119259,0.000125418,-1.61017e-07,6.19625e-11,-31593.4,12.9688], Tmin=(100,'K'), Tmax=(945.782,'K')), NASAPolynomial(coeffs=[16.0492,0.000292268,1.63954e-06,-1.77614e-10,-4.77012e-15,-36935.2,-63.0412], Tmin=(945.782,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-263.066,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Cyclobutane)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'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 = '[CH2]C([O])=O(1740)',
    structure = SMILES('[CH2]C([O])=O'),
    E0 = (-8.20105,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,844.654,844.726,844.781,844.782,844.822],'cm^-1')),
        HinderedRotor(inertia=(0.00484738,'amu*angstrom^2'), symmetry=1, barrier=(2.45431,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.60873,0.0103835,4.16405e-06,-6.72688e-09,1.73623e-12,-973.928,12.8424], Tmin=(100,'K'), Tmax=(1564.28,'K')), NASAPolynomial(coeffs=[5.70755,0.0133435,-6.65902e-06,1.28861e-09,-8.86355e-14,-2649.35,-1.47865], Tmin=(1564.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.20105,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CJCO)"""),
)

species(
    label = '[O]C[C]=O(2962)',
    structure = SMILES('[O]C[C]=O'),
    E0 = (65.8932,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,298.422],'cm^-1')),
        HinderedRotor(inertia=(0.460283,'amu*angstrom^2'), symmetry=1, barrier=(28.9434,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.01452,0.0123701,2.0629e-05,-3.93759e-08,1.66622e-11,7969.02,14.0083], Tmin=(100,'K'), Tmax=(965.922,'K')), NASAPolynomial(coeffs=[10.9321,0.0028128,-6.03981e-07,1.77078e-10,-1.9136e-14,5355.77,-29.5244], Tmin=(965.922,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.8932,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=OCOJ) + radical(CsCJ=O)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (-119.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (4.11076,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (11.2367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-28.5647,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-119.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-3.58171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-8.36361,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (224.511,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (208.59,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (215.403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-56.008,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-111.124,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (234.804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (308.898,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[O]CC([O])=O(440)'],
    products = ['CO2(13)', 'CH2O(19)'],
    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 = ['[O]CC([O])=O(440)'],
    products = ['[O]C1([O])CO1(3274)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(123.519,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[O]C(=O)C=O(437)'],
    products = ['[O]CC([O])=O(440)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4.7355,'m^3/(mol*s)'), n=2.14, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-DeH_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH2O(19)', '[O][C]=O(1735)'],
    products = ['[O]CC([O])=O(440)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(225.36,'m^3/(mol*s)'), n=0.996465, Ea=(58.8821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-HH_O;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2][O](221)', 'CO2(13)'],
    products = ['[O]CC([O])=O(440)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(90.8196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CJ] for rate rule [CO2;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from 86.2 to 90.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction6',
    reactants = ['[O]CC([O])=O(440)'],
    products = ['[O]C(=O)[CH]O(3291)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.33814e+11,'s^-1'), n=0.632482, Ea=(115.826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_H/OneDe] + [R2H_S;O_rad_out;Cs_H_out_1H] for rate rule [R2H_S;O_rad_out;Cs_H_out_H/OneDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[O]CC([O])=O(440)'],
    products = ['[O][CH]C(=O)O(3292)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.19965e+08,'s^-1'), n=1.57622, Ea=(111.045,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;O_rad_out;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2][O](221)', '[O][C]=O(1735)'],
    products = ['[O]CC([O])=O(440)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['[O]CC([O])=O(440)'],
    products = ['[O]C[C]1OO1(3293)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(327.998,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[O]CC([O])=O(440)'],
    products = ['[O][C]1COO1(3294)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(3.006e+11,'s^-1'), n=0.221, Ea=(334.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[O]CC([O])=O(440)'],
    products = ['O=CC(=O)O(3295)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.9748e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[O]CC([O])=O(440)'],
    products = ['O=C1COO1(3273)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3.24e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['O(4)', '[CH2]C([O])=O(1740)'],
    products = ['[O]CC([O])=O(440)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/CO;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['O(4)', '[O]C[C]=O(2962)'],
    products = ['[O]CC([O])=O(440)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '209',
    isomers = [
        '[O]CC([O])=O(440)',
    ],
    reactants = [
        ('CO2(13)', 'CH2O(19)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '209',
    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,
)

