species(
    label = 'C[CH]CO[O](291)',
    structure = SMILES('C[CH]CO[O]'),
    E0 = (151.534,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,4000],'cm^-1')),
        HinderedRotor(inertia=(0.248828,'amu*angstrom^2'), symmetry=1, barrier=(5.72105,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.24866,'amu*angstrom^2'), symmetry=1, barrier=(5.71718,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.24871,'amu*angstrom^2'), symmetry=1, barrier=(5.71834,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.24811,0.0410859,-4.15986e-05,2.81246e-08,-8.40498e-12,18286.1,21.4524], Tmin=(100,'K'), Tmax=(790.473,'K')), NASAPolynomial(coeffs=[5.47521,0.0247549,-1.06073e-05,1.98571e-09,-1.37648e-13,17776,6.64247], Tmin=(790.473,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.534,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'C3H6(72)',
    structure = SMILES('C=CC'),
    E0 = (5.9763,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.497558,'amu*angstrom^2'), symmetry=1, barrier=(11.4398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,-487.138,-4.54468], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""C3H6""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = 'propen1peroxy(5702)',
    structure = SMILES('CC=CO[O]'),
    E0 = (62.3012,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.791668,'amu*angstrom^2'), symmetry=1, barrier=(18.202,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.788245,'amu*angstrom^2'), symmetry=1, barrier=(18.1233,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05109,0.0384282,-2.89472e-05,1.11693e-08,-1.74495e-12,7566.86,16.6482], Tmin=(100,'K'), Tmax=(1503.71,'K')), NASAPolynomial(coeffs=[10.5824,0.0157341,-6.30895e-06,1.13262e-09,-7.62989e-14,5001.14,-27.9908], Tmin=(1503.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.3012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propen1peroxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'allylperoxy(5703)',
    structure = SMILES('C=CCO[O]'),
    E0 = (71.655,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,492.5,1135,1000,3010,987.5,1337.5,450,1655,262.537],'cm^-1')),
        HinderedRotor(inertia=(0.176493,'amu*angstrom^2'), symmetry=1, barrier=(8.66665,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175426,'amu*angstrom^2'), symmetry=1, barrier=(8.66499,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.29533,0.0323534,-1.53568e-05,-7.99346e-10,1.98666e-12,8683.79,18.5043], Tmin=(100,'K'), Tmax=(1108.67,'K')), NASAPolynomial(coeffs=[8.87088,0.0173882,-6.95989e-06,1.27731e-09,-8.84663e-14,6687.46,-16.325], Tmin=(1108.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(71.655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""allylperoxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CC[CH]O[O](238)',
    structure = SMILES('CC[CH]O[O]'),
    E0 = (139.702,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,208.348],'cm^-1')),
        HinderedRotor(inertia=(0.243143,'amu*angstrom^2'), symmetry=1, barrier=(7.00807,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.245015,'amu*angstrom^2'), symmetry=1, barrier=(7.01593,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00088615,'amu*angstrom^2'), symmetry=1, barrier=(7.02015,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.20785,0.0420296,-4.3379e-05,3.01324e-08,-9.24759e-12,16864.4,19.4406], Tmin=(100,'K'), Tmax=(771.405,'K')), NASAPolynomial(coeffs=[5.43298,0.0253065,-1.08618e-05,2.03087e-09,-1.40556e-13,16366.8,4.71818], Tmin=(771.405,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(139.702,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOOH) + radical(ROOJ)"""),
)

species(
    label = '[CH2]CCO[O](270)',
    structure = SMILES('[CH2]CCO[O]'),
    E0 = (156.366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,492.5,1135,1000,3000,3100,440,815,1455,1000,4000],'cm^-1')),
        HinderedRotor(inertia=(0.220275,'amu*angstrom^2'), symmetry=1, barrier=(5.06457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.220108,'amu*angstrom^2'), symmetry=1, barrier=(5.06072,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219679,'amu*angstrom^2'), symmetry=1, barrier=(5.05086,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.30676,0.0392487,-3.42473e-05,1.87089e-08,-4.51416e-12,18865.7,20.7232], Tmin=(100,'K'), Tmax=(960.527,'K')), NASAPolynomial(coeffs=[6.03959,0.023704,-9.97259e-06,1.86101e-09,-1.29188e-13,18148.6,2.86467], Tmin=(960.527,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(ROOJ)"""),
)

species(
    label = 'C[CH][CH]OO(5704)',
    structure = SMILES('C[CH][CH]OO'),
    E0 = (188.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2380.97],'cm^-1')),
        HinderedRotor(inertia=(0.0507584,'amu*angstrom^2'), symmetry=1, barrier=(7.50071,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0507562,'amu*angstrom^2'), symmetry=1, barrier=(7.50078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0507571,'amu*angstrom^2'), symmetry=1, barrier=(7.50074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.293219,'amu*angstrom^2'), symmetry=1, barrier=(43.3335,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.02523,0.0469269,-5.17618e-05,3.59028e-08,-1.07659e-11,22692.6,21.6456], Tmin=(100,'K'), Tmax=(792.906,'K')), NASAPolynomial(coeffs=[6.21716,0.0257792,-1.17542e-05,2.264e-09,-1.59465e-13,22027.8,2.39481], Tmin=(792.906,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJCOOH) + radical(CCsJOOH)"""),
)

species(
    label = '[CH2][CH]COO(467)',
    structure = SMILES('[CH2][CH]COO'),
    E0 = (204.775,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,323.147],'cm^-1')),
        HinderedRotor(inertia=(0.0700476,'amu*angstrom^2'), symmetry=1, barrier=(5.24892,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0711334,'amu*angstrom^2'), symmetry=1, barrier=(5.2784,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00163579,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00508304,'amu*angstrom^2'), symmetry=1, barrier=(34.8366,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.12915,0.0440999,-4.25342e-05,2.44512e-08,-6.06471e-12,24693.7,22.9094], Tmin=(100,'K'), Tmax=(944.857,'K')), NASAPolynomial(coeffs=[6.84545,0.024134,-1.08377e-05,2.08721e-09,-1.4749e-13,23802.4,0.423438], Tmin=(944.857,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.775,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJCOOH) + radical(RCCJ)"""),
)

species(
    label = 'C3H6(T)(143)',
    structure = SMILES('[CH2][CH]C'),
    E0 = (284.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.238389,'amu*angstrom^2'), symmetry=1, barrier=(5.48103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00909639,'amu*angstrom^2'), symmetry=1, barrier=(22.1005,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.93778,0.0190991,4.26842e-06,-1.44873e-08,5.74941e-12,34303.2,12.9695], Tmin=(100,'K'), Tmax=(1046.81,'K')), NASAPolynomial(coeffs=[5.93909,0.0171892,-6.69152e-06,1.21546e-09,-8.39795e-14,33151.2,-4.14888], Tmin=(1046.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""C3H6(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'propen1ooh(5705)',
    structure = SMILES('CC=COO'),
    E0 = (-82.6135,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09176,0.0405588,-3.08874e-05,1.26447e-08,-2.16273e-12,-9866.38,18.3017], Tmin=(100,'K'), Tmax=(1349.54,'K')), NASAPolynomial(coeffs=[8.91717,0.0203284,-8.40151e-06,1.53677e-09,-1.05001e-13,-11708.6,-16.6729], Tmin=(1349.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-82.6135,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), label="""propen1ooh""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CHCH2OOH(465)',
    structure = SMILES('C=CCOO'),
    E0 = (-69.8212,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655,180],'cm^-1')),
        HinderedRotor(inertia=(0.489613,'amu*angstrom^2'), symmetry=1, barrier=(11.2572,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.490008,'amu*angstrom^2'), symmetry=1, barrier=(11.2663,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.489969,'amu*angstrom^2'), symmetry=1, barrier=(11.2653,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84686,0.0510074,-6.52616e-05,5.25166e-08,-1.77878e-11,-8323.49,18.0257], Tmin=(100,'K'), Tmax=(775.706,'K')), NASAPolynomial(coeffs=[6.14842,0.0261422,-1.19895e-05,2.27271e-09,-1.57396e-13,-8910.1,-1.11392], Tmin=(775.706,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-69.8212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), label="""CH2CHCH2OOH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = 'cC3H6O(2371)',
    structure = SMILES('CC1CO1'),
    E0 = (-107.278,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.04893,0.0107222,4.34905e-05,-6.00645e-08,2.26234e-11,-12859.2,12.4765], Tmin=(100,'K'), Tmax=(972.996,'K')), NASAPolynomial(coeffs=[7.70298,0.0172909,-6.25828e-06,1.1698e-09,-8.5399e-14,-14981.4,-16.101], Tmin=(972.996,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-107.278,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""cC3H6O""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CC1COO1(954)',
    structure = SMILES('CC1COO1'),
    E0 = (-52.1343,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.38449,0.0300756,-3.76539e-06,-9.86659e-09,4.1413e-12,-6207.69,12.7849], Tmin=(100,'K'), Tmax=(1165.02,'K')), NASAPolynomial(coeffs=[7.46422,0.0237447,-9.91854e-06,1.83998e-09,-1.27318e-13,-8145.25,-15.7336], Tmin=(1165.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-52.1343,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane)"""),
)

species(
    label = 'C[CH]C[O](561)',
    structure = SMILES('C[CH]C[O]'),
    E0 = (152.731,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,1354.58,2181.54],'cm^-1')),
        HinderedRotor(inertia=(0.00394108,'amu*angstrom^2'), symmetry=1, barrier=(5.12794,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.222449,'amu*angstrom^2'), symmetry=1, barrier=(5.11454,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.10998,0.016427,1.17435e-05,-1.70304e-08,5.13355e-12,18403.8,17.5215], Tmin=(100,'K'), Tmax=(1242.45,'K')), NASAPolynomial(coeffs=[4.47923,0.0232159,-9.97094e-06,1.87455e-09,-1.29964e-13,17199.3,7.14046], Tmin=(1242.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(152.731,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJCO) + radical(CCOJ)"""),
)

species(
    label = 'CHCH3(T)(95)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]O[O](92)',
    structure = SMILES('[CH2]O[O]'),
    E0 = (206.805,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2219.2,2221.31],'cm^-1')),
        HinderedRotor(inertia=(0.156598,'amu*angstrom^2'), symmetry=1, barrier=(14.2064,'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=[3.45042,0.0115293,-8.64543e-06,3.98163e-09,-7.73155e-13,24893.2,10.7919], Tmin=(100,'K'), Tmax=(1212.82,'K')), NASAPolynomial(coeffs=[5.07483,0.00617178,-2.01911e-06,3.39169e-10,-2.23136e-14,24499.1,2.64172], Tmin=(1212.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.805,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CsJOOH) + radical(ROOJ)"""),
)

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 = (151.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (280.863,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (286.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (151.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (260.318,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (308.245,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (323.283,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (278.394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (276.243,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (214.934,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (176.508,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (281.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (159.819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (395.736,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (550.698,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C[CH]CO[O](291)'],
    products = ['C3H6(72)', '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)', 'propen1peroxy(5702)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2821 used for Cds-OsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-OsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'allylperoxy(5703)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(5.014e+08,'cm^3/(mol*s)'), n=1.733, Ea=(3.17984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2823 used for Cds-HH_Cds-Cs\O2s/H;HJ
Exact match found for rate rule [Cds-HH_Cds-Cs\O2s/H;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['O2(2)', 'C3H6(72)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(552,'cm^3/(mol*s)'), n=2.78, Ea=(154.18,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2809 propene_1 + O2 <=> C3H6O2-2 in R_Addition_MultipleBond/training
This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;O2b]
family: R_Addition_MultipleBond
Ea raised from 124.7 to 154.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction5',
    reactants = ['C[CH]CO[O](291)'],
    products = ['CC[CH]O[O](238)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CCO[O](270)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""From training reaction 147 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C[CH][CH]OO(5704)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(40813.3,'s^-1'), n=2.17068, Ea=(135.172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;Y_rad_out;O_H_out] + [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;Y_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2][CH]COO(467)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.23647e+06,'s^-1'), n=1.3192, Ea=(73.619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;XH_out] for rate rule [R5HJ_1;C_rad_out_2H;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['O2(2)', 'C3H6(T)(143)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.30125e+06,'m^3/(mol*s)'), n=0.185611, Ea=(0,'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 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['C[CH]CO[O](291)'],
    products = ['propen1ooh(5705)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.4874e+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_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[CH]CO[O](291)'],
    products = ['CH2CHCH2OOH(465)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(6.37831e+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
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C[CH]CO[O](291)'],
    products = ['O(4)', 'cC3H6O(2371)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3.27e+09,'s^-1'), n=1.06, Ea=(129.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 36 used for R2OO_S;C_rad/H/NonDeC_intra;OOJ
Exact match found for rate rule [R2OO_S;C_rad/H/NonDeC_intra;OOJ]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C[CH]CO[O](291)'],
    products = ['CC1COO1(954)'],
    transitionState = 'TS13',
    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;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;O_rad;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['O(4)', 'C[CH]C[O](561)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS14',
    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."""),
)

reaction(
    label = 'reaction15',
    reactants = ['CHCH3(T)(95)', '[CH2]O[O](92)'],
    products = ['C[CH]CO[O](291)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '1299',
    isomers = [
        'C[CH]CO[O](291)',
    ],
    reactants = [
        ('C3H6(72)', 'O2(S)(4921)'),
        ('O2(2)', 'C3H6(72)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1299',
    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,
)

