species(
    label = '[CH2]C(C)C([CH2])OO(13436)',
    structure = SMILES('[CH2]C(C)C([CH2])OO'),
    E0 = (144.301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200],'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),
        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 = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.300415,0.0787063,-7.18135e-05,3.57615e-08,-7.28746e-12,17490.8,31.7455], Tmin=(100,'K'), Tmax=(1171.62,'K')), NASAPolynomial(coeffs=[13.7299,0.0328572,-1.3114e-05,2.36088e-09,-1.60473e-13,14344,-35.1713], Tmin=(1171.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.301,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CJCOOH)"""),
)

species(
    label = 'CH2CHOOH(64)',
    structure = SMILES('C=COO'),
    E0 = (-53.0705,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.754187,'amu*angstrom^2'), symmetry=1, barrier=(17.3402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.754176,'amu*angstrom^2'), symmetry=1, barrier=(17.34,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'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=[2.79821,0.0274377,-2.03468e-05,7.62127e-09,-1.12671e-12,-6315.53,9.11829], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.82519,0.0274167,-2.04456e-05,7.77399e-09,-1.18661e-12,-6325.27,8.96641], Tmin=(1000,'K'), Tmax=(2000,'K'))], Tmin=(298,'K'), Tmax=(2000,'K'), E0=(-53.0705,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), label="""CH2CHOOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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 = '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 = '[CH2]C(OO)C(=C)C(14988)',
    structure = SMILES('[CH2]C(OO)C(=C)C'),
    E0 = (57.0841,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180],'cm^-1')),
        HinderedRotor(inertia=(0.0146466,'amu*angstrom^2'), symmetry=1, barrier=(19.7784,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.193651,'amu*angstrom^2'), symmetry=1, barrier=(4.45241,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.860406,'amu*angstrom^2'), symmetry=1, barrier=(19.7824,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.858924,'amu*angstrom^2'), symmetry=1, barrier=(19.7483,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.858919,'amu*angstrom^2'), symmetry=1, barrier=(19.7482,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.124,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.463899,0.0733199,-6.23646e-05,2.73469e-08,-4.85669e-12,6996.48,29.5532], Tmin=(100,'K'), Tmax=(1334.16,'K')), NASAPolynomial(coeffs=[15.3557,0.0286722,-1.21673e-05,2.26381e-09,-1.56529e-13,3022.88,-46.5844], Tmin=(1334.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(57.0841,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C(C)C(=C)OO(14989)',
    structure = SMILES('[CH2]C(C)C(=C)OO'),
    E0 = (66.7447,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,2373.81],'cm^-1')),
        HinderedRotor(inertia=(0.692596,'amu*angstrom^2'), symmetry=1, barrier=(15.9241,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0044747,'amu*angstrom^2'), symmetry=1, barrier=(5.86005,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.692688,'amu*angstrom^2'), symmetry=1, barrier=(15.9263,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.692662,'amu*angstrom^2'), symmetry=1, barrier=(15.9257,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.48183,'amu*angstrom^2'), symmetry=1, barrier=(80.0541,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.124,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.703202,0.0684417,-5.70397e-05,2.58013e-08,-4.79652e-12,8149.55,29.793], Tmin=(100,'K'), Tmax=(1272.81,'K')), NASAPolynomial(coeffs=[12.9193,0.030051,-1.17968e-05,2.10428e-09,-1.42071e-13,5039.79,-32.0893], Tmin=(1272.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.7447,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Isobutyl)"""),
)

species(
    label = '[CH2][CH]OO(104)',
    structure = SMILES('[CH2][CH]OO'),
    E0 = (224.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.00920734,'amu*angstrom^2'), symmetry=1, barrier=(3.53679,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00921023,'amu*angstrom^2'), symmetry=1, barrier=(3.53685,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.43223,'amu*angstrom^2'), symmetry=1, barrier=(32.9297,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.52392,0.0279389,-1.79903e-05,3.58397e-09,4.58838e-13,27095.5,18.6054], Tmin=(100,'K'), Tmax=(1150.47,'K')), NASAPolynomial(coeffs=[9.41961,0.0107482,-4.42273e-06,8.47943e-10,-6.05179e-14,25059.9,-17.5802], Tmin=(1150.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOOH) + radical(CJCOOH)"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'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=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(C=C)OO(11483)',
    structure = SMILES('[CH2]C(C=C)OO'),
    E0 = (96.1391,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,289.03],'cm^-1')),
        HinderedRotor(inertia=(0.0306924,'amu*angstrom^2'), symmetry=1, barrier=(1.8193,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.382338,'amu*angstrom^2'), symmetry=1, barrier=(22.665,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.382287,'amu*angstrom^2'), symmetry=1, barrier=(22.665,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.382368,'amu*angstrom^2'), symmetry=1, barrier=(22.6649,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08094,0.055951,-4.09109e-05,1.20414e-08,-4.9877e-13,11674.9,26.5848], Tmin=(100,'K'), Tmax=(1131.74,'K')), NASAPolynomial(coeffs=[14.3737,0.0201488,-8.27627e-06,1.54581e-09,-1.08351e-13,7950.13,-42.3535], Tmin=(1131.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.1391,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCOOH)"""),
)

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 = 'HO2(10)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'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=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C(C)C=C(431)',
    structure = SMILES('[CH2]C(C)C=C'),
    E0 = (156.808,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,663.671],'cm^-1')),
        HinderedRotor(inertia=(0.690733,'amu*angstrom^2'), symmetry=1, barrier=(15.8813,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0020448,'amu*angstrom^2'), symmetry=1, barrier=(15.8818,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.57475,'amu*angstrom^2'), symmetry=1, barrier=(82.1906,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (69.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.99036,0.0344737,1.41968e-05,-4.03596e-08,1.76165e-11,18940.8,21.0719], Tmin=(100,'K'), Tmax=(956.905,'K')), NASAPolynomial(coeffs=[9.8882,0.0252392,-8.60358e-06,1.49488e-09,-1.03138e-13,16340.6,-22.3714], Tmin=(956.905,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.808,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(OO)[C](C)C(14990)',
    structure = SMILES('[CH2]C(OO)[C](C)C'),
    E0 = (130.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.599072,0.0666382,-4.54603e-05,1.56076e-08,-2.17446e-12,15780,33.0603], Tmin=(100,'K'), Tmax=(1657.99,'K')), NASAPolynomial(coeffs=[15.9611,0.0295762,-1.19299e-05,2.12525e-09,-1.41515e-13,10686,-48.82], Tmin=(1657.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.129,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(C2CJCOOH)"""),
)

species(
    label = '[CH2]C(C)[C](C)OO(11820)',
    structure = SMILES('[CH2]C(C)[C](C)OO'),
    E0 = (117.237,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,360,370,350,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200],'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),
        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 = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.734722,0.0755889,-7.2718e-05,4.27351e-08,-1.08928e-11,14214.8,28.4985], Tmin=(100,'K'), Tmax=(922.16,'K')), NASAPolynomial(coeffs=[8.43991,0.0421666,-1.83529e-05,3.43243e-09,-2.37786e-13,12793.7,-8.05016], Tmin=(922.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.237,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(C2CsJOOH)"""),
)

species(
    label = '[CH2][C](OO)C(C)C(14991)',
    structure = SMILES('[CH2][C](OO)C(C)C'),
    E0 = (126.118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.785025,0.0750577,-6.79508e-05,3.5835e-08,-8.20242e-12,15280.6,27.838], Tmin=(100,'K'), Tmax=(1012.75,'K')), NASAPolynomial(coeffs=[9.14402,0.0420423,-1.90505e-05,3.64484e-09,-2.56104e-13,13587.5,-12.5951], Tmin=(1012.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2][C](C)C(C)OO(14992)',
    structure = SMILES('[CH2][C](C)C(C)OO'),
    E0 = (121.249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.71343,0.0653631,-4.4515e-05,1.58846e-08,-2.34059e-12,14706.8,33.1207], Tmin=(100,'K'), Tmax=(1559.59,'K')), NASAPolynomial(coeffs=[13.7036,0.0320458,-1.24701e-05,2.18636e-09,-1.44744e-13,10655,-35.322], Tmin=(1559.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(121.249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CJCOOH) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C)C(C)O[O](14993)',
    structure = SMILES('[CH2]C(C)C(C)O[O]'),
    E0 = (82.343,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,492.5,1135,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,180],'cm^-1')),
        HinderedRotor(inertia=(0.16756,'amu*angstrom^2'), symmetry=1, barrier=(3.85254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.170391,'amu*angstrom^2'), symmetry=1, barrier=(3.91762,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168009,'amu*angstrom^2'), symmetry=1, barrier=(3.86285,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.169357,'amu*angstrom^2'), symmetry=1, barrier=(3.89385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.988349,'amu*angstrom^2'), symmetry=1, barrier=(22.7241,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.680882,0.071798,-6.13257e-05,2.99747e-08,-6.15942e-12,10024.1,29.1436], Tmin=(100,'K'), Tmax=(1145.64,'K')), NASAPolynomial(coeffs=[10.9958,0.0357831,-1.41705e-05,2.53401e-09,-1.71299e-13,7660.66,-22.0224], Tmin=(1145.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(82.343,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(ROOJ)"""),
)

species(
    label = '[CH2]C([CH2])C(C)OO(14994)',
    structure = SMILES('[CH2]C([CH2])C(C)OO'),
    E0 = (135.421,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.325602,0.078362,-7.3605e-05,3.89388e-08,-8.45005e-12,16421.7,30.7482], Tmin=(100,'K'), Tmax=(1106.02,'K')), NASAPolynomial(coeffs=[12.7491,0.03343,-1.26656e-05,2.20567e-09,-1.46794e-13,13673.7,-30.4397], Tmin=(1106.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(135.421,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(O[O])C(C)C(14995)',
    structure = SMILES('[CH2]C(O[O])C(C)C'),
    E0 = (91.2233,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,492.5,1135,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,180],'cm^-1')),
        HinderedRotor(inertia=(0.12943,'amu*angstrom^2'), symmetry=1, barrier=(9.00655,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.632551,'amu*angstrom^2'), symmetry=1, barrier=(14.5436,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00104435,'amu*angstrom^2'), symmetry=1, barrier=(2.70893,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.632449,'amu*angstrom^2'), symmetry=1, barrier=(14.5413,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.632108,'amu*angstrom^2'), symmetry=1, barrier=(14.5334,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.652404,0.0721962,-5.97711e-05,2.71366e-08,-5.14325e-12,11093.2,28.765], Tmin=(100,'K'), Tmax=(1233.79,'K')), NASAPolynomial(coeffs=[12.1497,0.0349219,-1.44549e-05,2.65085e-09,-1.81819e-13,8256.14,-29.1186], Tmin=(1233.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(91.2233,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'C=C(C)C(C)OO(14996)',
    structure = SMILES('C=C(C)C(C)OO'),
    E0 = (-156.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.3716,0.0723325,-5.46572e-05,2.09729e-08,-3.25819e-12,-18731.5,27.8972], Tmin=(100,'K'), Tmax=(1508,'K')), NASAPolynomial(coeffs=[16.4363,0.0297205,-1.22713e-05,2.2347e-09,-1.51718e-13,-23576.6,-56.205], Tmin=(1508,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-156.879,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(OO)C(C)C(14997)',
    structure = SMILES('C=C(OO)C(C)C'),
    E0 = (-138.338,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.532486,0.0683709,-4.92907e-05,1.8182e-08,-2.72607e-12,-16507,27.9427], Tmin=(100,'K'), Tmax=(1554.3,'K')), NASAPolynomial(coeffs=[15.6147,0.0295566,-1.18321e-05,2.11517e-09,-1.41806e-13,-21195.4,-51.4716], Tmin=(1554.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-138.338,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'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=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]CC([CH2])OO(2134)',
    structure = SMILES('[CH2]CC([CH2])OO'),
    E0 = (173.939,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,259.801],'cm^-1')),
        HinderedRotor(inertia=(0.734078,'amu*angstrom^2'), symmetry=1, barrier=(16.8779,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00276332,'amu*angstrom^2'), symmetry=1, barrier=(31.3749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.10436,'amu*angstrom^2'), symmetry=1, barrier=(48.3833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00276351,'amu*angstrom^2'), symmetry=1, barrier=(31.3771,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.36447,'amu*angstrom^2'), symmetry=1, barrier=(31.3717,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3658.62,'J/mol'), sigma=(6.37114,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=571.47 K, Pc=32.1 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1683,0.0629297,-5.69014e-05,2.78651e-08,-5.66751e-12,21021.5,26.6726], Tmin=(100,'K'), Tmax=(1157.5,'K')), NASAPolynomial(coeffs=[11.0409,0.028813,-1.269e-05,2.40154e-09,-1.6784e-13,18736,-22.4009], Tmin=(1157.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(173.939,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(RCCJ)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, 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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C(C)C1CO1(14998)',
    structure = SMILES('[CH2]C(C)C1CO1'),
    E0 = (45.0498,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (85.1244,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.5844,0.0432427,1.34673e-05,-5.68893e-08,2.98716e-11,5514.87,21.4304], Tmin=(100,'K'), Tmax=(843.566,'K')), NASAPolynomial(coeffs=[12.6877,0.0216888,-3.49935e-06,2.17364e-10,-2.91715e-15,2535.19,-36.8058], Tmin=(843.566,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.0498,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C1OCC1C(1235)',
    structure = SMILES('[CH2]C1OCC1C'),
    E0 = (44.9457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (85.1244,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59867,0.0416483,1.75851e-05,-5.85995e-08,2.90093e-11,5502.85,19.0201], Tmin=(100,'K'), Tmax=(871.828,'K')), NASAPolynomial(coeffs=[12.7578,0.0224903,-4.57985e-06,5.03554e-10,-2.65479e-14,2339.41,-40.269], Tmin=(871.828,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(44.9457,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH2]C(C[CH]C)OO(320)',
    structure = SMILES('[CH2]C(C[CH]C)OO'),
    E0 = (139.359,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800],'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),
        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 = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.765691,0.07603,-7.49618e-05,4.52917e-08,-1.19463e-11,16873.3,31.326], Tmin=(100,'K'), Tmax=(889.422,'K')), NASAPolynomial(coeffs=[8.0794,0.0431387,-1.94921e-05,3.7152e-09,-2.60201e-13,15572.3,-3.10157], Tmin=(889.422,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(139.359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(RCCJC)"""),
)

species(
    label = '[CH2]C([CH]CC)OO(5695)',
    structure = SMILES('[CH2]C([CH]CC)OO'),
    E0 = (145.328,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800],'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),
        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 = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.595742,0.0779268,-7.21821e-05,3.73754e-08,-8.17456e-12,17598.9,31.4968], Tmin=(100,'K'), Tmax=(1071.87,'K')), NASAPolynomial(coeffs=[11.0769,0.0388127,-1.74443e-05,3.32992e-09,-2.33803e-13,15352.1,-19.7962], Tmin=(1071.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C(C)C[CH]OO(13435)',
    structure = SMILES('[CH2]C(C)C[CH]OO'),
    E0 = (131.564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.58161,0.0782868,-7.66663e-05,4.44802e-08,-1.09851e-11,15943.9,29.2463], Tmin=(100,'K'), Tmax=(958.192,'K')), NASAPolynomial(coeffs=[9.65334,0.0404165,-1.73823e-05,3.23308e-09,-2.23347e-13,14205.4,-14.1321], Tmin=(958.192,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(131.564,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCsJOOH)"""),
)

species(
    label = 'CC1CCC1OO(13438)',
    structure = SMILES('CC1CCC1OO'),
    E0 = (-119.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.12179,0.0457416,2.86364e-05,-6.74555e-08,2.80788e-11,-14303.2,23.8951], Tmin=(100,'K'), Tmax=(994.056,'K')), NASAPolynomial(coeffs=[15.3894,0.030425,-1.17712e-05,2.24383e-09,-1.63871e-13,-19219.5,-55.3139], Tmin=(994.056,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.914,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclobutane)"""),
)

species(
    label = '[CH2]C(C)C([O])CO(14999)',
    structure = SMILES('[CH2]C(C)C([O])CO'),
    E0 = (-70.6334,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.476965,0.0748546,-6.72905e-05,3.38549e-08,-7.01474e-12,-8366.17,30.8651], Tmin=(100,'K'), Tmax=(1151.53,'K')), NASAPolynomial(coeffs=[12.547,0.0329275,-1.26751e-05,2.2357e-09,-1.5007e-13,-11145.9,-29.0685], Tmin=(1151.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-70.6334,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C([O])C(C)CO(15000)',
    structure = SMILES('[CH2]C([O])C(C)CO'),
    E0 = (-64.1266,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.413739,0.0770876,-7.00511e-05,3.46348e-08,-7.02686e-12,-7582.04,29.9449], Tmin=(100,'K'), Tmax=(1172.94,'K')), NASAPolynomial(coeffs=[13.3951,0.0328181,-1.34378e-05,2.45751e-09,-1.68621e-13,-10627.3,-34.7536], Tmin=(1172.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.1266,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'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=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C([CH]C)OO(5718)',
    structure = SMILES('[CH2]C([CH]C)OO'),
    E0 = (169.108,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,362.373],'cm^-1')),
        HinderedRotor(inertia=(0.0641361,'amu*angstrom^2'), symmetry=1, barrier=(5.97648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.223094,'amu*angstrom^2'), symmetry=1, barrier=(20.7887,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0641371,'amu*angstrom^2'), symmetry=1, barrier=(5.97648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0641361,'amu*angstrom^2'), symmetry=1, barrier=(5.97647,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.106059,'amu*angstrom^2'), symmetry=1, barrier=(43.1324,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.21161,0.0635177,-5.96866e-05,3.10913e-08,-6.79568e-12,20437.6,27.0396], Tmin=(100,'K'), Tmax=(1076.77,'K')), NASAPolynomial(coeffs=[10.1006,0.0304969,-1.36869e-05,2.61127e-09,-1.83317e-13,18523.3,-16.502], Tmin=(1076.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(169.108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]C(C)[CH]OO(4424)',
    structure = SMILES('[CH2]C(C)[CH]OO'),
    E0 = (151.997,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,191.244],'cm^-1')),
        HinderedRotor(inertia=(0.0195303,'amu*angstrom^2'), symmetry=1, barrier=(71.0909,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.588443,'amu*angstrom^2'), symmetry=1, barrier=(15.1365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.592713,'amu*angstrom^2'), symmetry=1, barrier=(15.1266,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0195617,'amu*angstrom^2'), symmetry=1, barrier=(71.1195,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.7091,'amu*angstrom^2'), symmetry=1, barrier=(71.1228,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.20043,0.0638534,-6.41296e-05,3.81932e-08,-9.62202e-12,18379.9,24.7777], Tmin=(100,'K'), Tmax=(944.082,'K')), NASAPolynomial(coeffs=[8.70859,0.0320432,-1.359e-05,2.50589e-09,-1.72133e-13,16962.1,-11.013], Tmin=(944.082,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.997,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCsJOOH)"""),
)

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 = (144.301,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (268.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (289.826,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (250.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (262.075,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (240.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (197.559,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (246.98,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (276.586,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (262.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (262.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (222.549,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (227.144,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (181.179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (509.677,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (207.701,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (207.701,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (593.801,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (189.944,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (220.157,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (304.236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (339.066,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (302.928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (152.585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (256.851,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (260.616,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (550.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (533.56,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['CH2CHOOH(64)', 'C3H6(72)'],
    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)', '[CH2]C(OO)C(=C)C(14988)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(0.0051739,'m^3/(mol*s)'), n=2.82163, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 102 used for Cds-CsCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -4.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(C)C(=C)OO(14989)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH2][CH]OO(104)', 'C3H6(72)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3(17)', '[CH2]C(C=C)OO(11483)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CsJ-HHH] for rate rule [Cds-Cs\O2s/H_Cds-HH;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2CHOOH(64)', 'C3H6(T)(143)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.30847,'m^3/(mol*s)'), n=2.06429, Ea=(8.71744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cds;CJ] + [Cds-OsH_Cds;YJ] for rate rule [Cds-OsH_Cds;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['HO2(10)', '[CH2]C(C)C=C(431)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(10.6,'cm^3/(mol*s)'), n=3.29, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2772 used for Cds-CsH_Cds-HH;OJ-O2s
Exact match found for rate rule [Cds-CsH_Cds-HH;OJ-O2s]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2]C(OO)[C](C)C(14990)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 38 used for R2H_S;C_rad_out_2H;Cs_H_out_Cs2
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2]C(C)[C](C)OO(11820)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(309968,'s^-1'), n=2.08546, Ea=(132.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2][C](OO)C(C)C(14991)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2][C](C)C(C)OO(14992)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C(C)C(C)O[O](14993)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3.18e+08,'s^-1'), n=1.06, Ea=(140.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 247 used for R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2]C([CH2])C(C)OO(14994)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.74, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 109 used for R4H_SSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(O[O])C(C)C(14995)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(8.46e+07,'s^-1'), n=1.32, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 258 used for R5H_SSSS_OCs(Cs/Cs);O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R5H_SSSS_OCs(Cs/Cs);O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2][CH]OO(104)', 'C3H6(T)(143)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, 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 = 'reaction16',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['C=C(C)C(C)OO(14996)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(7.437e+08,'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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['C=C(OO)C(C)C(14997)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.437e+08,'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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(S)(23)', '[CH2]CC([CH2])OO(2134)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['OH(5)', '[CH2]C(C)C1CO1(14998)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(3.98e+12,'s^-1','*|/',1.2), n=0, Ea=(45.6433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1 used for R2OO_S;C_pri_rad_intra;OOH
Exact match found for rate rule [R2OO_S;C_pri_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['OH(5)', '[CH2]C1OCC1C(1235)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(4.47e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R3OO_SS;C_pri_rad_intra;OOH
Exact match found for rate rule [R3OO_SS;C_pri_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2]C(C[CH]C)OO(320)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2]C([CH]CC)OO(5695)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CH3] for rate rule [cCs(-HC)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2]C(C)C[CH]OO(13435)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['CC1CCC1OO(13438)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2]C(C)C([O])CO(14999)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(3.39e+11,'s^-1'), n=0, Ea=(112.55,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1 used for R2OOH_S;C_rad_out_2H
Exact match found for rate rule [R2OOH_S;C_rad_out_2H]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C(C)C([CH2])OO(13436)'],
    products = ['[CH2]C([O])C(C)CO(15000)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(4.47e+10,'s^-1'), n=0, Ea=(116.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 3 used for R3OOH_SS;C_rad_out_2H
Exact match found for rate rule [R3OOH_SS;C_rad_out_2H]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(19)', '[CH2]C([CH]C)OO(5718)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS27',
    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/H/NonDeC;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['CH2(19)', '[CH2]C(C)[CH]OO(4424)'],
    products = ['[CH2]C(C)C([CH2])OO(13436)'],
    transitionState = 'TS28',
    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/H/CsO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '2810',
    isomers = [
        '[CH2]C(C)C([CH2])OO(13436)',
    ],
    reactants = [
        ('CH2CHOOH(64)', 'C3H6(72)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2810',
    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,
)

