species(
    label = '[CH2]C(C=C)C(C)[C]=C(19724)',
    structure = SMILES('[CH2]C(C=C)C(C)[C]=C'),
    E0 = (443.12,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0787318,0.0759165,-4.18558e-05,3.25602e-09,3.67506e-12,53445,35.3702], Tmin=(100,'K'), Tmax=(1045.86,'K')), NASAPolynomial(coeffs=[14.7009,0.0383764,-1.43816e-05,2.55014e-09,-1.73749e-13,49381.1,-40.6359], Tmin=(1045.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(443.12,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = 'butadiene13(2459)',
    structure = SMILES('C=CC=C'),
    E0 = (96.4553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.30712,'amu*angstrom^2'), symmetry=1, barrier=(30.0532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'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=[2.80599,0.0102584,6.1726e-05,-9.01643e-08,3.59117e-11,11658.5,12.0621], Tmin=(100,'K'), Tmax=(946.047,'K')), NASAPolynomial(coeffs=[12.4694,0.0100554,-2.41207e-06,4.57077e-10,-3.93161e-14,8010.78,-43.6375], Tmin=(946.047,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.4553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""butadiene13""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH3CHCCH2(18175)',
    structure = SMILES('C=C=CC'),
    E0 = (145.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.759584,'amu*angstrom^2'), symmetry=1, barrier=(17.4643,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2996.71,'J/mol'), sigma=(5.18551,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=468.08 K, Pc=48.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74635,0.0218189,8.22353e-06,-2.14768e-08,8.55624e-12,17563.6,12.7381], Tmin=(100,'K'), Tmax=(1025.6,'K')), NASAPolynomial(coeffs=[6.82078,0.0192338,-7.45622e-06,1.36536e-09,-9.53195e-14,16028,-10.4333], Tmin=(1025.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""CH3CHCCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2][CH]C=C(2458)',
    structure = SMILES('[CH2]C=C[CH2]'),
    E0 = (274.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.210311,'amu*angstrom^2'), symmetry=1, barrier=(25.2351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.779031,'amu*angstrom^2'), symmetry=1, barrier=(93.4717,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2985.34,'J/mol'), sigma=(5.28927,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=466.30 K, Pc=45.78 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.56318,0.0223429,1.87067e-05,-3.93099e-08,1.63982e-11,33100.5,13.4097], Tmin=(100,'K'), Tmax=(974.264,'K')), NASAPolynomial(coeffs=[9.82995,0.0151966,-5.22272e-06,9.67656e-10,-7.0786e-14,30607.7,-26.985], Tmin=(974.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C1CC1C(C)[C]=C(24570)',
    structure = SMILES('[CH2]C1CC1C(C)[C]=C'),
    E0 = (467.823,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.527688,0.0589035,1.61339e-05,-6.32259e-08,2.88242e-11,56406.9,31.8293], Tmin=(100,'K'), Tmax=(960.698,'K')), NASAPolynomial(coeffs=[16.6806,0.0341479,-1.15706e-05,2.04712e-09,-1.44513e-13,51342,-55.6587], Tmin=(960.698,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(467.823,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C1C(=C)C(C)C1[CH2](24571)',
    structure = SMILES('[CH2]C1C(=C)C(C)C1[CH2]'),
    E0 = (414.192,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[9.57529,0.00368448,0.000120641,-1.2213e-07,2.84876e-11,49504.5,-10.1243], Tmin=(100,'K'), Tmax=(1709.77,'K')), NASAPolynomial(coeffs=[74.6546,0.0384079,-7.38577e-05,1.76674e-08,-1.30544e-12,-79.3046,-438.922], Tmin=(1709.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(414.192,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(methylenecyclobutane) + radical(Isobutyl) + radical(Isobutyl)"""),
)

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(C=C)C(C)=C=C(24572)',
    structure = SMILES('[CH2]C(C=C)C(C)=C=C'),
    E0 = (361.786,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,350,440,435,1725,3000,3100,440,815,1455,1000,205.56,205.574],'cm^-1')),
        HinderedRotor(inertia=(0.308396,'amu*angstrom^2'), symmetry=1, barrier=(9.24965,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.308405,'amu*angstrom^2'), symmetry=1, barrier=(9.24966,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.308317,'amu*angstrom^2'), symmetry=1, barrier=(9.24978,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.925937,'amu*angstrom^2'), symmetry=1, barrier=(27.7707,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.249107,0.0847445,-7.80543e-05,4.23023e-08,-9.76696e-12,43646,29.2803], Tmin=(100,'K'), Tmax=(1019.73,'K')), NASAPolynomial(coeffs=[10.5562,0.0443146,-1.85839e-05,3.42304e-09,-2.35375e-13,41543.9,-20.6469], Tmin=(1019.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.786,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Isobutyl)"""),
)

species(
    label = 'C=[C]C(C)C(=C)C=C(24573)',
    structure = SMILES('C=[C]C(C)C(=C)C=C'),
    E0 = (343.229,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,2980,3010,3040,3070,3100,1330,1380,1430,900,975,1050,1000,1025,1050,1600,1650,1700,1380,1390,370,380,2900,435,350,440,435,1725,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.675322,'amu*angstrom^2'), symmetry=1, barrier=(15.527,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.676615,'amu*angstrom^2'), symmetry=1, barrier=(15.5567,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.67725,'amu*angstrom^2'), symmetry=1, barrier=(15.5713,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.67587,'amu*angstrom^2'), symmetry=1, barrier=(15.5396,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.14274,0.0849504,-7.08569e-05,3.14537e-08,-5.69009e-12,41435.1,29.185], Tmin=(100,'K'), Tmax=(1311.45,'K')), NASAPolynomial(coeffs=[16.1899,0.0351347,-1.3879e-05,2.48933e-09,-1.68645e-13,37151.2,-54.039], Tmin=(1311.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C#CC(C)C([CH2])C=C(24574)',
    structure = SMILES('C#CC(C)C([CH2])C=C'),
    E0 = (370.228,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,750,770,3400,2100,338.528,338.528],'cm^-1')),
        HinderedRotor(inertia=(0.190358,'amu*angstrom^2'), symmetry=1, barrier=(15.4806,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04099,'amu*angstrom^2'), symmetry=1, barrier=(84.6567,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04099,'amu*angstrom^2'), symmetry=1, barrier=(84.6567,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.190358,'amu*angstrom^2'), symmetry=1, barrier=(15.4806,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00799925,'amu*angstrom^2'), symmetry=1, barrier=(84.6567,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.208291,0.0736894,-3.76739e-05,-5.47928e-09,8.67123e-12,44673.5,32.2385], Tmin=(100,'K'), Tmax=(946.296,'K')), NASAPolynomial(coeffs=[15.1144,0.0338891,-1.13727e-05,1.90823e-09,-1.27349e-13,40813.2,-44.3422], Tmin=(946.296,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(370.228,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl)"""),
)

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)C=C=C(24575)',
    structure = SMILES('[CH2]C(C=C)C=C=C'),
    E0 = (400.841,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,540,610,2055,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.446235,'amu*angstrom^2'), symmetry=1, barrier=(10.2598,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.44605,'amu*angstrom^2'), symmetry=1, barrier=(10.2556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.40351,'amu*angstrom^2'), symmetry=1, barrier=(32.2694,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.914888,0.0669454,-5.56346e-05,2.62613e-08,-5.23146e-12,48321.8,26.1257], Tmin=(100,'K'), Tmax=(1174.15,'K')), NASAPolynomial(coeffs=[10.5366,0.0341666,-1.37588e-05,2.48465e-09,-1.68921e-13,46062.4,-21.8383], Tmin=(1174.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(400.841,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Isobutyl)"""),
)

species(
    label = 'C=[C][CH]C(18176)',
    structure = SMILES('[CH2][C]=CC'),
    E0 = (361.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.352622,'amu*angstrom^2'), symmetry=1, barrier=(8.10748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828631,'amu*angstrom^2'), symmetry=1, barrier=(19.0519,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.42015,0.030446,-1.69076e-05,4.64684e-09,-5.12013e-13,43485.7,14.8304], Tmin=(100,'K'), Tmax=(2065.83,'K')), NASAPolynomial(coeffs=[10.7464,0.014324,-5.20136e-06,8.69079e-10,-5.48385e-14,40045.6,-31.3799], Tmin=(2065.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C2H3(30)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'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=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=[C]C(C)C=C(24201)',
    structure = SMILES('C=[C]C(C)C=C'),
    E0 = (293.022,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,1685,370,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,272.335,275.352],'cm^-1')),
        HinderedRotor(inertia=(0.2164,'amu*angstrom^2'), symmetry=1, barrier=(11.4749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.214712,'amu*angstrom^2'), symmetry=1, barrier=(11.4778,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.213609,'amu*angstrom^2'), symmetry=1, barrier=(11.4757,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (81.1357,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.55688,0.0537055,-3.52508e-05,1.22891e-08,-1.83166e-12,35329.9,21.6469], Tmin=(100,'K'), Tmax=(1475.3,'K')), NASAPolynomial(coeffs=[9.43814,0.032337,-1.35245e-05,2.47131e-09,-1.67972e-13,33004.4,-19.4404], Tmin=(1475.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(293.022,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(C=C)[C](C)C=C(19722)',
    structure = SMILES('[CH2]C(C=C)[C](C)C=C'),
    E0 = (337.259,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,360,370,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.441114,0.0653293,-9.63819e-06,-3.11568e-08,1.62266e-11,40702.5,31.8481], Tmin=(100,'K'), Tmax=(981.23,'K')), NASAPolynomial(coeffs=[14.2934,0.0384665,-1.38318e-05,2.44202e-09,-1.68221e-13,36558.8,-41.9811], Tmin=(981.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(337.259,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Allyl_T) + radical(Isobutyl)"""),
)

species(
    label = 'C=[C]C(C)[C](C)C=C(24576)',
    structure = SMILES('C=[C]C(C)[C](C)C=C'),
    E0 = (370.018,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,360,370,350,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.342625,0.0687568,-2.34771e-05,-1.27543e-08,8.35418e-12,44644.6,30.8964], Tmin=(100,'K'), Tmax=(1055.49,'K')), NASAPolynomial(coeffs=[13.8221,0.0405006,-1.57615e-05,2.86234e-09,-1.9788e-13,40527.5,-40.8859], Tmin=(1055.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(370.018,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Allyl_T)"""),
)

species(
    label = '[CH]=CC(C)C([CH2])C=C(19726)',
    structure = SMILES('[CH]=CC(C)C([CH2])C=C'),
    E0 = (452.374,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,332.16,332.179],'cm^-1')),
        HinderedRotor(inertia=(0.0111571,'amu*angstrom^2'), symmetry=1, barrier=(0.873634,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0111429,'amu*angstrom^2'), symmetry=1, barrier=(0.872522,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159738,'amu*angstrom^2'), symmetry=1, barrier=(12.5039,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159734,'amu*angstrom^2'), symmetry=1, barrier=(12.5038,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.354426,'amu*angstrom^2'), symmetry=1, barrier=(27.7468,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0738313,0.074435,-3.24131e-05,-1.01562e-08,9.28636e-12,54559.9,35.3162], Tmin=(100,'K'), Tmax=(999.248,'K')), NASAPolynomial(coeffs=[15.8427,0.0365207,-1.33401e-05,2.36531e-09,-1.62721e-13,50150,-47.0448], Tmin=(999.248,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(452.374,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH2][C](C=C)C(C)C=C(19723)',
    structure = SMILES('[CH2]C=C([CH2])C(C)C=C'),
    E0 = (283.098,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.426472,0.0855387,-6.33539e-05,2.42379e-08,-3.75419e-12,34217.9,31.4398], Tmin=(100,'K'), Tmax=(1520.44,'K')), NASAPolynomial(coeffs=[18.8008,0.0349555,-1.34508e-05,2.35694e-09,-1.56399e-13,28371.1,-69.3767], Tmin=(1520.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(283.098,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(C=C)C([CH2])C=C(18977)',
    structure = SMILES('[CH2]C(C=C)C([CH2])C=C'),
    E0 = (410.36,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (108.181,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3544.03,'J/mol'), sigma=(6.34433,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=553.57 K, Pc=31.49 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.198419,0.072214,-2.69317e-05,-1.67438e-08,1.23176e-11,49502.1,35.5542], Tmin=(100,'K'), Tmax=(959.237,'K')), NASAPolynomial(coeffs=[15.1937,0.0363154,-1.24404e-05,2.12778e-09,-1.43963e-13,45400,-42.5519], Tmin=(959.237,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(410.36,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'C=[C][C](C)C(C)C=C(24577)',
    structure = SMILES('C=[C][C](C)C(C)C=C'),
    E0 = (370.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.342625,0.0687568,-2.34771e-05,-1.27543e-08,8.35418e-12,44644.6,30.8964], Tmin=(100,'K'), Tmax=(1055.49,'K')), NASAPolynomial(coeffs=[13.8221,0.0405006,-1.57615e-05,2.86234e-09,-1.9788e-13,40527.5,-40.8859], Tmin=(1055.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(370.018,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Allyl_T) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C(C)C(C)[C]=C(24185)',
    structure = SMILES('C=[C]C(C)C(C)[C]=C'),
    E0 = (475.879,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1670,1700,300,440,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0492067,0.0795143,-5.54249e-05,2.00362e-08,-2.96273e-12,57388.6,33.8423], Tmin=(100,'K'), Tmax=(1568.24,'K')), NASAPolynomial(coeffs=[16.8739,0.0363498,-1.41385e-05,2.48512e-09,-1.64837e-13,52080.7,-55.4163], Tmin=(1568.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(475.879,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C([C]=C)C(C)C=C(19725)',
    structure = SMILES('[CH2]C([C]=C)C(C)C=C'),
    E0 = (443.12,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0787318,0.0759165,-4.18558e-05,3.25602e-09,3.67506e-12,53445,35.3702], Tmin=(100,'K'), Tmax=(1045.86,'K')), NASAPolynomial(coeffs=[14.7009,0.0383764,-1.43816e-05,2.55014e-09,-1.73749e-13,49381.1,-40.6359], Tmin=(1045.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(443.12,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC(C)C(C)[C]=C(24578)',
    structure = SMILES('[CH]=CC(C)C(C)[C]=C'),
    E0 = (485.134,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,461.446,461.492],'cm^-1')),
        HinderedRotor(inertia=(0.0761035,'amu*angstrom^2'), symmetry=1, barrier=(1.74977,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0904135,'amu*angstrom^2'), symmetry=1, barrier=(13.6556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.090739,'amu*angstrom^2'), symmetry=1, barrier=(13.6517,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.593844,'amu*angstrom^2'), symmetry=1, barrier=(13.6536,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.593819,'amu*angstrom^2'), symmetry=1, barrier=(13.6531,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0639871,0.0782727,-4.74164e-05,9.3371e-09,1.14138e-12,58503.7,34.509], Tmin=(100,'K'), Tmax=(1126.83,'K')), NASAPolynomial(coeffs=[15.8658,0.0377587,-1.48286e-05,2.68446e-09,-1.84176e-13,53895.8,-48.7618], Tmin=(1126.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(485.134,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = '[CH]=[C]C(C)C(C)C=C(24579)',
    structure = SMILES('[CH]=[C]C(C)C(C)C=C'),
    E0 = (485.134,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,461.446,461.492],'cm^-1')),
        HinderedRotor(inertia=(0.0761035,'amu*angstrom^2'), symmetry=1, barrier=(1.74977,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0904135,'amu*angstrom^2'), symmetry=1, barrier=(13.6556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.090739,'amu*angstrom^2'), symmetry=1, barrier=(13.6517,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.593844,'amu*angstrom^2'), symmetry=1, barrier=(13.6536,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.593819,'amu*angstrom^2'), symmetry=1, barrier=(13.6531,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0639871,0.0782727,-4.74164e-05,9.3371e-09,1.14138e-12,58503.7,34.509], Tmin=(100,'K'), Tmax=(1126.83,'K')), NASAPolynomial(coeffs=[15.8658,0.0377587,-1.48286e-05,2.68446e-09,-1.84176e-13,53895.8,-48.7618], Tmin=(1126.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(485.134,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC([CH2])C(C)C=C(19727)',
    structure = SMILES('[CH]=CC([CH2])C(C)C=C'),
    E0 = (452.374,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,331.899,332.332],'cm^-1')),
        HinderedRotor(inertia=(0.0111213,'amu*angstrom^2'), symmetry=1, barrier=(0.870781,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0111376,'amu*angstrom^2'), symmetry=1, barrier=(0.872174,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159827,'amu*angstrom^2'), symmetry=1, barrier=(12.5036,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159624,'amu*angstrom^2'), symmetry=1, barrier=(12.504,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.354477,'amu*angstrom^2'), symmetry=1, barrier=(27.7468,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.073856,0.0744347,-3.24121e-05,-1.01576e-08,9.28696e-12,54559.9,35.3161], Tmin=(100,'K'), Tmax=(999.242,'K')), NASAPolynomial(coeffs=[15.8426,0.0365209,-1.33402e-05,2.36534e-09,-1.62723e-13,50150,-47.0443], Tmin=(999.242,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(452.374,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = 'C=[C]C(C)C1[CH]CC1(23530)',
    structure = SMILES('C=[C]C(C)C1[CH]CC1'),
    E0 = (455.201,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.897259,0.0518798,2.47691e-05,-6.07411e-08,2.44467e-11,54874,32.0586], Tmin=(100,'K'), Tmax=(1020.58,'K')), NASAPolynomial(coeffs=[13.3078,0.0416217,-1.6568e-05,3.11216e-09,-2.21718e-13,50341.8,-37.8611], Tmin=(1020.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(455.201,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(cyclobutane) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C1[CH]CC(=C)C1C(24580)',
    structure = SMILES('[CH2]C1[CH]CC(=C)C1C'),
    E0 = (328.186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.199,0.0398522,6.6593e-05,-1.09073e-07,4.29457e-11,39592,28.6454], Tmin=(100,'K'), Tmax=(975.3,'K')), NASAPolynomial(coeffs=[14.6867,0.0383801,-1.3956e-05,2.59275e-09,-1.8798e-13,34400.2,-49.2164], Tmin=(975.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.186,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(methylenecyclopentane) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = 'C=C=C(C)C(C)C=C(24581)',
    structure = SMILES('C=C=C(C)C(C)C=C'),
    E0 = (156.704,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.327822,0.0820526,-6.25128e-05,2.62784e-08,-4.73765e-12,18978,27.2055], Tmin=(100,'K'), Tmax=(1259.12,'K')), NASAPolynomial(coeffs=[11.5923,0.046268,-1.98831e-05,3.70776e-09,-2.56314e-13,16141.2,-29.735], Tmin=(1259.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.704,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=CC(=C)C(C)C=C(19730)',
    structure = SMILES('C=CC(=C)C(C)C=C'),
    E0 = (105.387,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.246918,0.0819651,-5.17559e-05,9.71417e-09,1.9654e-12,12837.8,29.0859], Tmin=(100,'K'), Tmax=(1070.8,'K')), NASAPolynomial(coeffs=[17.0357,0.0361702,-1.38916e-05,2.50586e-09,-1.72572e-13,8060.74,-60.4983], Tmin=(1070.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(105.387,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + 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]C(C=C)C[C]=C(24582)',
    structure = SMILES('[CH2]C(C=C)C[C]=C'),
    E0 = (474.872,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,552.167,3355.66],'cm^-1')),
        HinderedRotor(inertia=(0.704105,'amu*angstrom^2'), symmetry=1, barrier=(16.1887,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0116547,'amu*angstrom^2'), symmetry=1, barrier=(16.1872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.704129,'amu*angstrom^2'), symmetry=1, barrier=(16.1893,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.6475,'amu*angstrom^2'), symmetry=1, barrier=(83.8632,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.741466,0.0635699,-3.8181e-05,7.73876e-09,9.45985e-13,57238.1,30.9932], Tmin=(100,'K'), Tmax=(1086.81,'K')), NASAPolynomial(coeffs=[12.4699,0.032597,-1.22623e-05,2.16337e-09,-1.46261e-13,53968.6,-29.8792], Tmin=(1086.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(474.872,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(C=C)C(=C)[CH]C(24179)',
    structure = SMILES('[CH2]C(=CC)C([CH2])C=C'),
    E0 = (336.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0527011,0.0845713,-6.77491e-05,3.03603e-08,-5.72684e-12,40637.2,31.2027], Tmin=(100,'K'), Tmax=(1235.04,'K')), NASAPolynomial(coeffs=[12.8854,0.043009,-1.72702e-05,3.11201e-09,-2.11165e-13,37467.5,-33.4168], Tmin=(1235.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(336.681,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C([CH]C(=C)C)C=C(24583)',
    structure = SMILES('[CH2]C(C)=CC([CH2])C=C'),
    E0 = (336.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0527011,0.0845713,-6.77491e-05,3.03603e-08,-5.72684e-12,40637.2,31.2027], Tmin=(100,'K'), Tmax=(1235.04,'K')), NASAPolynomial(coeffs=[12.8854,0.043009,-1.72702e-05,3.11201e-09,-2.11165e-13,37467.5,-33.4168], Tmin=(1235.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(336.681,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CCC(C)[C]=C(19768)',
    structure = SMILES('[CH2]C=CCC(C)[C]=C'),
    E0 = (385.263,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0487822,0.0752307,-3.82888e-05,5.74021e-10,3.94178e-12,46488.5,33.7883], Tmin=(100,'K'), Tmax=(1104.33,'K')), NASAPolynomial(coeffs=[15.4613,0.0389347,-1.55154e-05,2.84005e-09,-1.96475e-13,41893.6,-47.4894], Tmin=(1104.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.263,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C(C)[CH]CC=C(24584)',
    structure = SMILES('C=[C]C(C)[CH]CC=C'),
    E0 = (440.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.324702,0.0745945,-4.69356e-05,1.47447e-08,-1.8934e-12,53123.1,35.5195], Tmin=(100,'K'), Tmax=(1754.34,'K')), NASAPolynomial(coeffs=[16.5448,0.0376118,-1.53147e-05,2.72854e-09,-1.81054e-13,47431.9,-51.8505], Tmin=(1754.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(440.552,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cs_S)"""),
)

species(
    label = 'C=CC1CC(=C)C1C(24585)',
    structure = SMILES('C=CC1CC(=C)C1C'),
    E0 = (140.851,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[9.49481,-0.00146881,0.000135242,-1.34409e-07,3.15655e-11,16638.1,-11.9144], Tmin=(100,'K'), Tmax=(1681.02,'K')), NASAPolynomial(coeffs=[71.8875,0.0436698,-7.77904e-05,1.85875e-08,-1.37698e-12,-31693,-426.692], Tmin=(1681.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.851,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methylenecyclobutane)"""),
)

species(
    label = 'H2CC(41)',
    structure = SMILES('[C]=C'),
    E0 = (401.202,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2480.69,'J/mol'), sigma=(4.48499,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=387.48 K, Pc=62.39 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.28155,0.00697643,-2.38528e-06,-1.21078e-09,9.82042e-13,48319.2,5.92036], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.27807,0.00475623,-1.63007e-06,2.54623e-10,-1.4886e-14,48014,0.639979], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(401.202,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C([CH]C)C=C(3273)',
    structure = SMILES('[CH2]C([CH]C)C=C'),
    E0 = (327.57,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,1026.95,3543.89],'cm^-1')),
        HinderedRotor(inertia=(0.00722517,'amu*angstrom^2'), symmetry=1, barrier=(5.40777,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.235214,'amu*angstrom^2'), symmetry=1, barrier=(5.40804,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.885582,'amu*angstrom^2'), symmetry=1, barrier=(20.3613,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.76256,'amu*angstrom^2'), symmetry=1, barrier=(86.5086,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39619,0.0496388,-1.647e-05,-7.33983e-09,4.82132e-12,39497.8,28.008], Tmin=(100,'K'), Tmax=(1082.86,'K')), NASAPolynomial(coeffs=[9.71951,0.0328978,-1.26799e-05,2.27041e-09,-1.54839e-13,36874.1,-16.6011], Tmin=(1082.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.57,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cs_S) + radical(Isobutyl)"""),
)

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 = 'C=[C]C(C)[CH]C=C(24586)',
    structure = SMILES('[CH2]C=CC(C)[C]=C'),
    E0 = (408.495,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,323.57,340.336],'cm^-1')),
        HinderedRotor(inertia=(0.122287,'amu*angstrom^2'), symmetry=1, barrier=(8.94229,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.118862,'amu*angstrom^2'), symmetry=1, barrier=(8.93426,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186879,'amu*angstrom^2'), symmetry=1, barrier=(13.9739,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.368311,'amu*angstrom^2'), symmetry=1, barrier=(26.8826,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.871343,0.0671985,-4.85095e-05,1.87226e-08,-3.0453e-12,49244.3,26.1973], Tmin=(100,'K'), Tmax=(1396.72,'K')), NASAPolynomial(coeffs=[11.7423,0.0360651,-1.50734e-05,2.76295e-09,-1.88632e-13,46207.6,-29.8809], Tmin=(1396.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(408.495,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Allyl_P)"""),
)

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 = (443.12,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (480.357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (530.849,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (585.419,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (555.021,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (595.171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (443.12,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (569.162,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (479.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (593.106,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (625.701,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (573.36,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (557.811,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (585.097,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (594.999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (561.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (627.758,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (525.963,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (529.442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (518.174,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (485.414,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (635.77,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (567.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (486.633,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (521.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (532.088,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (894.734,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (537.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (587.74,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (603.055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (603.055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (451.404,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (728.772,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (790.058,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['butadiene13(2459)', 'CH3CHCCH2(18175)'],
    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 = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2]C1CC1C(C)[C]=C(24570)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.32e+08,'s^-1'), n=0.97, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 335 used for R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2]C1C(=C)C(C)C1[CH2](24571)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.65009e+08,'s^-1'), n=1.00067, Ea=(87.7294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(C=C)C(C)=C=C(24572)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.51e+07,'cm^3/(mol*s)'), n=1.64, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2579 used for Cds-CsCs_Ca;HJ
Exact match found for rate rule [Cds-CsCs_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C=[C]C(C)C(=C)C=C(24573)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4.88727,'m^3/(mol*s)'), n=1.9687, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 18 used for Cds-CdCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CdCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -8.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', 'C#CC(C)C([CH2])C=C(24574)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.255e+11,'cm^3/(mol*s)'), n=1.005, Ea=(13.1503,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 138 used for Ct-H_Ct-Cs;HJ
Exact match found for rate rule [Ct-H_Ct-Cs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2][CH]C=C(2458)', 'CH3CHCCH2(18175)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00944348,'m^3/(mol*s)'), n=2.41, Ea=(22.7909,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Ca;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 20.1 to 22.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH3(17)', '[CH2]C(C=C)C=C=C(24575)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(10800,'cm^3/(mol*s)'), n=2.41, Ea=(32.1331,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 597 used for Cds-CsH_Ca;CsJ-HHH
Exact match found for rate rule [Cds-CsH_Ca;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['butadiene13(2459)', 'C=[C][CH]C(18176)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(0.0136943,'m^3/(mol*s)'), n=2.49, Ea=(21.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CdH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C2H3(30)', 'C=[C]C(C)C=C(24201)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 432 used for Cds-CsH_Cds-HH;CdsJ-H
Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2]C(C=C)[C](C)C=C(19722)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(3.677e+10,'s^-1'), n=0.839, Ea=(182.581,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_noH] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_Cs2]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=[C]C(C)[C](C)C=C(24576)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.307e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CC(C)C([CH2])C=C(19726)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2][C](C=C)C(C)C=C(19723)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.4115e+09,'s^-1'), n=1.00333, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2]C(C=C)C([CH2])C=C(18977)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['C=[C][C](C)C(C)C=C(24577)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['C=[C]C(C)C(C)[C]=C(24185)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(4.608e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C([C]=C)C(C)C=C(19725)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['[CH]=CC(C)C(C)[C]=C(24578)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=[C]C(C)C(C)C=C(24579)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5Hall;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R5HJ_1;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]=CC([CH2])C(C)C=C(19727)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_singleH;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 3.60555127546
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2][CH]C=C(2458)', 'C=[C][CH]C(18176)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['C=[C]C(C)C1[CH]CC1(23530)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.01e+08,'s^-1'), n=1.02, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2]C1[CH]CC(=C)C1C(24580)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(9.47e+07,'s^-1'), n=0.85, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 7 used for R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cddouble
Exact match found for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cddouble]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['C=C=C(C)C(C)C=C(24581)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['C=CC(=C)C(C)C=C(19730)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.6374e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(S)(23)', '[CH2]C(C=C)C[C]=C(24582)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2]C(C=C)C(=C)[CH]C(24179)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(8.66e+11,'s^-1'), n=0.438, Ea=(94.4747,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 5 used for cCs(-HC)CJ;CdsJ;C
Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2]C([CH]C(=C)C)C=C(24583)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(6.95888e+10,'s^-1'), n=0.7315, Ea=(144.62,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCs(-HC)CJ;CJ;CH3] + [cCs(-HC)CJ;CdsJ;C] for rate rule [cCs(-HC)CJ;CdsJ;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['[CH2]C=CCC(C)[C]=C(19768)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['C=[C]C(C)[CH]CC=C(24584)'],
    transitionState = 'TS31',
    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 = 'reaction32',
    reactants = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    products = ['C=CC1CC(=C)C1C(24585)'],
    transitionState = 'TS32',
    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="""Estimated using an average for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction33',
    reactants = ['H2CC(41)', '[CH2]C([CH]C)C=C(3273)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS33',
    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 = 'reaction34',
    reactants = ['CH2(19)', 'C=[C]C(C)[CH]C=C(24586)'],
    products = ['[CH2]C(C=C)C(C)[C]=C(19724)'],
    transitionState = 'TS34',
    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/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4263',
    isomers = [
        '[CH2]C(C=C)C(C)[C]=C(19724)',
    ],
    reactants = [
        ('butadiene13(2459)', 'CH3CHCCH2(18175)'),
        ('[CH2][CH]C=C(2458)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4263',
    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,
)

