species(
    label = '[CH]=CC([CH2])C=C(20566)',
    structure = SMILES('[CH]=CC([CH2])C=C'),
    E0 = (507.359,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3120,650,792.5,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(0.273027,'amu*angstrom^2'), symmetry=1, barrier=(6.27742,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.273009,'amu*angstrom^2'), symmetry=1, barrier=(6.277,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.13023,'amu*angstrom^2'), symmetry=1, barrier=(25.9862,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.35641,0.0563454,-4.65835e-05,2.1963e-08,-4.34746e-12,61117.8,24.0836], Tmin=(100,'K'), Tmax=(1187.55,'K')), NASAPolynomial(coeffs=[9.74536,0.0280888,-1.08921e-05,1.9264e-09,-1.29358e-13,59125.3,-17.8302], Tmin=(1187.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(507.359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'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(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = 'C2H2(32)',
    structure = SMILES('C#C'),
    E0 = (217.784,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,584.389,584.389,2772.01],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(217.784,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(87.302,'J/(mol*K)'), label="""C2H2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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 = '[CH]=CC1CC1[CH2](21148)',
    structure = SMILES('[CH]=CC1CC1[CH2]'),
    E0 = (533.679,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89175,0.0292745,4.73666e-05,-8.63718e-08,3.66964e-11,64278.4,22.6545], Tmin=(100,'K'), Tmax=(932.952,'K')), NASAPolynomial(coeffs=[14.6881,0.0179695,-4.49128e-06,7.29422e-10,-5.41054e-14,59995.1,-48.3519], Tmin=(932.952,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(533.679,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Cds_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C1C=CC1[CH2](21149)',
    structure = SMILES('[CH2]C1C=CC1[CH2]'),
    E0 = (491.128,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09109,0.0247519,5.84918e-05,-9.7731e-08,4.1193e-11,59153.8,21.6356], Tmin=(100,'K'), Tmax=(917.087,'K')), NASAPolynomial(coeffs=[13.8042,0.0182369,-3.75668e-06,5.16961e-10,-3.67291e-14,55131,-44.0788], Tmin=(917.087,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(491.128,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'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) + ring(Cyclobutene) + 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 = '[CH]=CC(=C)C=C(21150)',
    structure = SMILES('[CH]=CC(=C)C=C'),
    E0 = (411.89,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180],'cm^-1')),
        HinderedRotor(inertia=(1.17526,'amu*angstrom^2'), symmetry=1, barrier=(27.0215,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17459,'amu*angstrom^2'), symmetry=1, barrier=(27.0061,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.75262,0.0382342,7.41856e-06,-3.70507e-08,1.69951e-11,49629.8,19.502], Tmin=(100,'K'), Tmax=(974.113,'K')), NASAPolynomial(coeffs=[12.41,0.0212121,-7.54597e-06,1.37118e-09,-9.78936e-14,46284.8,-38.1462], Tmin=(974.113,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(411.89,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C#CC([CH2])C=C(21151)',
    structure = SMILES('C#CC([CH2])C=C'),
    E0 = (401.813,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180],'cm^-1')),
        HinderedRotor(inertia=(0.653514,'amu*angstrom^2'), symmetry=1, barrier=(15.0256,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.997784,'amu*angstrom^2'), symmetry=1, barrier=(22.941,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.09821,'amu*angstrom^2'), symmetry=1, barrier=(71.234,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15639,0.0582757,-5.41433e-05,2.76704e-08,-5.70638e-12,48432.9,21.7304], Tmin=(100,'K'), Tmax=(1172.92,'K')), NASAPolynomial(coeffs=[11.7971,0.0219871,-7.73454e-06,1.29215e-09,-8.39374e-14,45936.8,-31.3021], Tmin=(1172.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(401.813,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl)"""),
)

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 = 'CH2CHCHCH(2454)',
    structure = SMILES('[CH]=CC=C'),
    E0 = (346.45,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.31937,'amu*angstrom^2'), symmetry=1, barrier=(30.3349,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (53.0825,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64255,0.0163337,3.86225e-05,-6.71377e-08,2.83603e-11,41729.6,13.282], Tmin=(100,'K'), Tmax=(937.724,'K')), NASAPolynomial(coeffs=[12.9705,0.00669127,-1.0007e-06,1.67602e-10,-1.71436e-14,38279.7,-43.9476], Tmin=(937.724,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""CH2CHCHCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C2H2(T)(175)',
    structure = SMILES('[CH]=[CH]'),
    E0 = (590.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([597.295,1198.22,1198.22,1198.22,2685.93,3758.47],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88057,-0.000843296,2.04089e-05,-2.51937e-08,9.47543e-12,71059.3,4.72119], Tmin=(100,'K'), Tmax=(935.375,'K')), NASAPolynomial(coeffs=[4.92145,0.00358266,-9.24397e-07,1.57263e-10,-1.19532e-14,70476.2,-2.30676], Tmin=(935.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(590.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""C2H2(T)""", 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'),
    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 = '[CH]=C[C](C)C=C(21152)',
    structure = SMILES('[CH]=CC(C)=C[CH2]'),
    E0 = (385.457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38098,0.0473381,-7.90575e-06,-2.47051e-08,1.34149e-11,46463.3,21.7629], Tmin=(100,'K'), Tmax=(965.181,'K')), NASAPolynomial(coeffs=[13.0886,0.0230977,-7.96637e-06,1.39956e-09,-9.74561e-14,43072.4,-40.1632], Tmin=(965.181,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.457,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH2]C([C]=C)C=C(20225)',
    structure = SMILES('[CH2]C([C]=C)C=C'),
    E0 = (498.104,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.141251,'amu*angstrom^2'), symmetry=1, barrier=(3.24763,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.141273,'amu*angstrom^2'), symmetry=1, barrier=(3.24815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.816751,'amu*angstrom^2'), symmetry=1, barrier=(18.7787,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51674,0.0559432,-4.92707e-05,2.65105e-08,-6.18284e-12,59996.4,23.5842], Tmin=(100,'K'), Tmax=(1003.25,'K')), NASAPolynomial(coeffs=[7.6185,0.0316147,-1.28953e-05,2.33814e-09,-1.59194e-13,58772.1,-5.87296], Tmin=(1003.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(498.104,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'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) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC(C)[C]=C(21153)',
    structure = SMILES('[CH]=CC(C)[C]=C'),
    E0 = (540.118,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,180],'cm^-1')),
        HinderedRotor(inertia=(0.528888,'amu*angstrom^2'), symmetry=1, barrier=(12.1602,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.528614,'amu*angstrom^2'), symmetry=1, barrier=(12.1539,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.528874,'amu*angstrom^2'), symmetry=1, barrier=(12.1599,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56582,0.0561034,-4.74889e-05,2.35974e-08,-5.12288e-12,65046.7,22.0309], Tmin=(100,'K'), Tmax=(1059.14,'K')), NASAPolynomial(coeffs=[7.77696,0.0326462,-1.42679e-05,2.68672e-09,-1.8712e-13,63731,-8.29109], Tmin=(1059.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(540.118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'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_P) + radical(Cds_S)"""),
)

species(
    label = '[CH]=[C]C(C)C=C(21154)',
    structure = SMILES('[CH]=[C]C(C)C=C'),
    E0 = (540.118,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,180],'cm^-1')),
        HinderedRotor(inertia=(0.528888,'amu*angstrom^2'), symmetry=1, barrier=(12.1602,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.528614,'amu*angstrom^2'), symmetry=1, barrier=(12.1539,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.528874,'amu*angstrom^2'), symmetry=1, barrier=(12.1599,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56582,0.0561034,-4.74889e-05,2.35974e-08,-5.12288e-12,65046.7,22.0309], Tmin=(100,'K'), Tmax=(1059.14,'K')), NASAPolynomial(coeffs=[7.77696,0.0326462,-1.42679e-05,2.68672e-09,-1.8712e-13,63731,-8.29109], Tmin=(1059.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(540.118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'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) + radical(Cds_P)"""),
)

species(
    label = '[CH2][C](C=C)C=C(21155)',
    structure = SMILES('[CH2]C=C([CH2])C=C'),
    E0 = (289.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.46879,0.0411425,1.79956e-05,-5.6475e-08,2.58513e-11,34966.5,21.3255], Tmin=(100,'K'), Tmax=(945.561,'K')), NASAPolynomial(coeffs=[15.0098,0.0200999,-6.11291e-06,1.05571e-09,-7.60277e-14,30785.6,-51.8111], Tmin=(945.561,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.86,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=CC(C)C=[CH](21156)',
    structure = SMILES('[CH]=CC(C)C=[CH]'),
    E0 = (549.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3115,3125,620,680,785,800,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.635088,'amu*angstrom^2'), symmetry=1, barrier=(14.6019,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.634986,'amu*angstrom^2'), symmetry=1, barrier=(14.5996,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.635048,'amu*angstrom^2'), symmetry=1, barrier=(14.601,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39035,0.0567041,-4.55539e-05,2.00529e-08,-3.70913e-12,66168.6,21.8897], Tmin=(100,'K'), Tmax=(1253.85,'K')), NASAPolynomial(coeffs=[10.1816,0.0286583,-1.20024e-05,2.2137e-09,-1.52241e-13,63964,-22.512], Tmin=(1253.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(549.372,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'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_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC1[CH]CC1(21157)',
    structure = SMILES('[CH]=CC1[CH]CC1'),
    E0 = (521.057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.27684,0.0221131,5.62347e-05,-8.3758e-08,3.20414e-11,62744.8,22.8255], Tmin=(100,'K'), Tmax=(982.368,'K')), NASAPolynomial(coeffs=[11.0124,0.0259418,-9.7693e-06,1.8596e-09,-1.36642e-13,59127.5,-28.8392], Tmin=(982.368,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(521.057,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(Cds_P) + radical(cyclobutane)"""),
)

species(
    label = '[CH2]C1[CH]CC=C1(21158)',
    structure = SMILES('[CH2]C1[CH]CC=C1'),
    E0 = (382.329,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.46897,0.0179139,6.53521e-05,-9.30041e-08,3.57709e-11,46052.9,21.5953], Tmin=(100,'K'), Tmax=(959.419,'K')), NASAPolynomial(coeffs=[10.155,0.0255721,-8.69409e-06,1.58036e-09,-1.14632e-13,42750.8,-24.6898], Tmin=(959.419,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(382.329,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'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) + ring(Cyclopentene) + radical(Isobutyl) + radical(cyclopentene-4)"""),
)

species(
    label = 'C=CC(=C)C=C(21159)',
    structure = SMILES('C=CC(=C)C=C'),
    E0 = (164.794,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82686,0.0347046,2.4107e-05,-5.44848e-08,2.29389e-11,19910.1,18.1393], Tmin=(100,'K'), Tmax=(972.943,'K')), NASAPolynomial(coeffs=[12.1686,0.0240473,-8.58152e-06,1.57034e-09,-1.12795e-13,16389.7,-39.2195], Tmin=(972.943,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(164.794,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH]=C[CH]CC=C(21160)',
    structure = SMILES('[CH]C=CCC=C'),
    E0 = (423.409,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.54523,0.0440443,2.2624e-06,-2.74906e-08,1.17965e-11,51021.2,24.5519], Tmin=(100,'K'), Tmax=(1043.43,'K')), NASAPolynomial(coeffs=[10.0952,0.0330568,-1.32652e-05,2.44289e-09,-1.70339e-13,48050.8,-22.7439], Tmin=(1043.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(423.409,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=CC[CH]C=C(20565)',
    structure = SMILES('[CH]=CCC=C[CH2]'),
    E0 = (451.32,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.48338,0.0450324,-5.96779e-06,-2.2988e-08,1.15537e-11,54380.8,24.3472], Tmin=(100,'K'), Tmax=(1010.45,'K')), NASAPolynomial(coeffs=[12.492,0.0243953,-9.38894e-06,1.73864e-09,-1.23304e-13,50984.9,-34.6729], Tmin=(1010.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.32,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Allyl_P)"""),
)

species(
    label = 'C=CC1C=CC1(21161)',
    structure = SMILES('C=CC1C=CC1'),
    E0 = (216.169,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05483,0.0286395,3.83672e-05,-6.66308e-08,2.64365e-11,26081.8,17.9214], Tmin=(100,'K'), Tmax=(982.453,'K')), NASAPolynomial(coeffs=[11.4504,0.0251395,-9.35048e-06,1.75512e-09,-1.2761e-13,22558.4,-35.7764], Tmin=(982.453,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.169,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene)"""),
)

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 = '[CH]=C[CH]C=C(21162)',
    structure = SMILES('[CH]=CC=C[CH2]'),
    E0 = (423.048,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(1.52606,'amu*angstrom^2'), symmetry=1, barrier=(35.0872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.53677,'amu*angstrom^2'), symmetry=1, barrier=(35.3335,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22719,0.0272982,2.2821e-05,-5.20811e-08,2.2993e-11,50955.4,18.1254], Tmin=(100,'K'), Tmax=(937.462,'K')), NASAPolynomial(coeffs=[12.1491,0.0145308,-4.06041e-06,6.79572e-10,-4.92004e-14,47795.9,-36.031], Tmin=(937.462,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(423.048,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(Cds_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 = (507.359,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (544.596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (560.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (641.414,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (634.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (641.587,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (709.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (519.969,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (605.826,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (612.795,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (691.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (691.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (699.487,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (593.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (865.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (631.623,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (545.433,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (570.759,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (667.294,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (667.294,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (515.643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (804.611,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['C2H2(32)', 'butadiene13(2459)'],
    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 = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH]=CC1CC1[CH2](21148)'],
    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 = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH2]C1C=CC1[CH2](21149)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(5.41e+10,'s^-1'), n=0.21, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 41 used for R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH
Exact match found for rate rule [R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH]=CC(=C)C=C(21150)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(454.257,'m^3/(mol*s)'), n=1.51715, Ea=(17.7318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-TwoDe_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C#CC([CH2])C=C(21151)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(2.276e+10,'cm^3/(mol*s)'), n=1.103, Ea=(20.5476,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 139 used for Ct-Cs_Ct-H;HJ
Exact match found for rate rule [Ct-Cs_Ct-H;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H3(30)', 'CH2CHCHCH(2454)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00802013,'m^3/(mol*s)'), n=2.41, Ea=(8.77571,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeH_Cds;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H2(T)(175)', 'butadiene13(2459)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.0273886,'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 4.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C2H2(32)', '[CH2][CH]C=C(2458)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(92.9253,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-H;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH]=C[C](C)C=C(21152)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(58.4615,'s^-1'), n=3.15787, Ea=(98.4673,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_noH]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH2]C([C]=C)C=C(20225)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[CH]=CC(C)[C]=C(21153)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH]=[C]C(C)C=C(21154)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS12',
    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="""Estimated using an average for rate rule [R3H_SS_Cs;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH2][C](C=C)C=C(21155)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=CC(C)C=[CH](21156)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(222600,'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 6.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C2H2(T)(175)', '[CH2][CH]C=C(2458)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.9843e+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 4.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH]=CC1[CH]CC1(21157)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH2]C1[CH]CC=C1(21158)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.29e+09,'s^-1'), n=0.62, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 9 used for R5_DS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH
Exact match found for rate rule [R5_DS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['C=CC(=C)C=C(21159)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH]=C[CH]CC=C(21160)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['[CH]=CC[CH]C=C(20565)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['[CH]=CC([CH2])C=C(20566)'],
    products = ['C=CC1C=CC1(21161)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(19)', '[CH]=C[CH]C=C(21162)'],
    products = ['[CH]=CC([CH2])C=C(20566)'],
    transitionState = 'TS22',
    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/TwoDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '3663',
    isomers = [
        '[CH]=CC([CH2])C=C(20566)',
    ],
    reactants = [
        ('C2H2(32)', 'butadiene13(2459)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3663',
    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,
)

