species(
    label = '[CH]=CC([CH2])C#C(26515)',
    structure = SMILES('[CH]=CC([CH2])C#C'),
    E0 = (648.909,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2175,525,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.844145,'amu*angstrom^2'), symmetry=1, barrier=(19.4086,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.843649,'amu*angstrom^2'), symmetry=1, barrier=(19.3972,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.471,'amu*angstrom^2'), symmetry=1, barrier=(56.8131,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16694,0.060797,-6.72891e-05,4.05297e-08,-9.72226e-12,78149.1,22.0966], Tmin=(100,'K'), Tmax=(1019.62,'K')), NASAPolynomial(coeffs=[11.5905,0.0199042,-7.12909e-06,1.19394e-09,-7.73697e-14,76023.5,-28.3934], Tmin=(1019.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(648.909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'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) + 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 = 'CH2CHCCH(26391)',
    structure = SMILES('C#CC=C'),
    E0 = (274.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,750,770,3400,2100,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.46338,'amu*angstrom^2'), symmetry=1, barrier=(33.6459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'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=[2.87083,0.0182042,1.06711e-05,-2.72492e-08,1.19478e-11,33023.8,11.2934], Tmin=(100,'K'), Tmax=(955.249,'K')), NASAPolynomial(coeffs=[8.52653,0.0108962,-3.56564e-06,6.31243e-10,-4.51891e-14,31196.2,-19.6435], Tmin=(955.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""CH2CHCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=CC1CC1=[CH](27499)',
    structure = SMILES('[CH]=CC1CC1=[CH]'),
    E0 = (752.838,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53537,0.0468492,-2.65006e-05,1.20002e-10,3.53798e-12,90640.7,19.4681], Tmin=(100,'K'), Tmax=(1025.04,'K')), NASAPolynomial(coeffs=[12.2546,0.0193878,-7.34034e-06,1.33313e-09,-9.30158e-14,87688.3,-36.1929], Tmin=(1025.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(752.838,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Methylene_cyclopropane) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C1C=CC1[CH2](27492)',
    structure = SMILES('[CH]=C1C=CC1[CH2]'),
    E0 = (638.333,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.68207,0.0386851,7.76817e-06,-4.506e-08,2.25991e-11,76868.6,17.9116], Tmin=(100,'K'), Tmax=(919.827,'K')), NASAPolynomial(coeffs=[14.9068,0.0131614,-2.77048e-06,3.8317e-10,-2.69345e-14,73082.5,-52.1405], Tmin=(919.827,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(638.333,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'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) + ring(Cyclobutene) + radical(Isobutyl) + radical(Cds_P)"""),
)

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(27500)',
    structure = SMILES('[CH]=CC(=C)C#C'),
    E0 = (570.504,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2175,525,750,770,3400,2100,350,440,435,1725],'cm^-1')),
        HinderedRotor(inertia=(1.4333,'amu*angstrom^2'), symmetry=1, barrier=(32.9545,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.42794,'amu*angstrom^2'), symmetry=1, barrier=(32.8313,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (77.1039,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44695,0.045192,-1.51416e-05,-2.05694e-08,1.32788e-11,68717.7,19.1078], Tmin=(100,'K'), Tmax=(951.09,'K')), NASAPolynomial(coeffs=[15.9808,0.0108076,-3.08614e-06,5.41859e-10,-4.07907e-14,64743.6,-56.6388], Tmin=(951.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(570.504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)Ct) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(Cds_P)"""),
)

species(
    label = 'C#CC([CH2])C#C(27501)',
    structure = SMILES('C#CC([CH2])C#C'),
    E0 = (605.572,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2100,2250,500,550,750,756.667,763.333,770,3350,3450,2000,2200,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(1.10375,'amu*angstrom^2'), symmetry=1, barrier=(60.786,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.494061,'amu*angstrom^2'), symmetry=1, barrier=(27.2294,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.10575,'amu*angstrom^2'), symmetry=1, barrier=(60.6988,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (77.1039,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34005,0.0508861,-4.74747e-05,2.33958e-08,-4.52454e-12,72935.7,20.5937], Tmin=(100,'K'), Tmax=(1340.28,'K')), NASAPolynomial(coeffs=[12.7012,0.0146548,-4.32414e-06,6.38341e-10,-3.82616e-14,70099,-36.7658], Tmin=(1340.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(605.572,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCtCsH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtCs) + group(Ct-CtH) + group(Ct-CtH) + radical(Isobutyl)"""),
)

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 = 'C2H(33)',
    structure = SMILES('[C]#C'),
    E0 = (557.301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (25.0293,'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=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(557.301,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""C2H""", 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 = '[CH]=[C]C=C(4699)',
    structure = SMILES('[CH]=C=C[CH2]'),
    E0 = (451.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3000,3100,440,815,1455,1000,180,1024.85,1025.53,1026.61],'cm^-1')),
        HinderedRotor(inertia=(0.00938781,'amu*angstrom^2'), symmetry=1, barrier=(7.01846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76805,0.020302,8.75519e-06,-2.87666e-08,1.37354e-11,54363.7,13.5565], Tmin=(100,'K'), Tmax=(915.031,'K')), NASAPolynomial(coeffs=[9.46747,0.00887314,-1.78262e-06,2.38534e-10,-1.6263e-14,52390.1,-22.2544], Tmin=(915.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C=CJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C[C](C)C#C(27502)',
    structure = SMILES('[CH]C=C(C)C#C'),
    E0 = (564.91,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49282,0.0508208,-3.37585e-05,1.18186e-08,-1.73258e-12,68036.6,20.3799], Tmin=(100,'K'), Tmax=(1544.25,'K')), NASAPolynomial(coeffs=[10.635,0.0271399,-1.07559e-05,1.88801e-09,-1.24885e-13,65213.1,-27.6984], Tmin=(1544.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.91,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCtCs) + group(Cds-CdsCsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C#CC([CH2])[C]=C(27503)',
    structure = SMILES('C#CC([CH2])[C]=C'),
    E0 = (639.655,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2595,0.0612351,-7.30673e-05,4.92288e-08,-1.33647e-11,77030.5,21.837], Tmin=(100,'K'), Tmax=(899.573,'K')), NASAPolynomial(coeffs=[9.94523,0.0226112,-8.6597e-06,1.494e-09,-9.79377e-14,75467.9,-19.1468], Tmin=(899.573,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(639.655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'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) + radical(Cds_S)"""),
)

species(
    label = '[CH]=[C]C(C)C#C(27504)',
    structure = SMILES('[CH]=[C]C(C)C#C'),
    E0 = (681.669,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,750,770,3400,2100,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.928734,'amu*angstrom^2'), symmetry=1, barrier=(21.3534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.925581,'amu*angstrom^2'), symmetry=1, barrier=(21.2809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.931955,'amu*angstrom^2'), symmetry=1, barrier=(21.4275,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29914,0.0614578,-7.12967e-05,4.60877e-08,-1.21236e-11,82081.3,20.3211], Tmin=(100,'K'), Tmax=(921.333,'K')), NASAPolynomial(coeffs=[9.94132,0.0239373,-1.02102e-05,1.88607e-09,-1.29563e-13,80488.8,-20.6643], Tmin=(921.333,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(681.669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'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(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH]=[C]C(=C)C=C(27495)',
    structure = SMILES('C#CC([CH2])=C[CH2]'),
    E0 = (467.142,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.61255,0.0468235,-2.91424e-05,4.11141e-09,2.16746e-12,56275.1,18.7682], Tmin=(100,'K'), Tmax=(990.141,'K')), NASAPolynomial(coeffs=[10.8429,0.0210458,-7.52976e-06,1.30131e-09,-8.76936e-14,53883,-28.521], Tmin=(990.141,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(467.142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCtCs) + group(Cds-CdsCsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(Allyl_P) + radical(CTCC=CCJ)"""),
)

species(
    label = '[C]#CC(C)C=[CH](27505)',
    structure = SMILES('[C]#CC(C)C=[CH]'),
    E0 = (780.97,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.669444,'amu*angstrom^2'), symmetry=1, barrier=(15.3918,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.669699,'amu*angstrom^2'), symmetry=1, barrier=(15.3977,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.93491,'amu*angstrom^2'), symmetry=1, barrier=(67.4793,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.27153,0.0614328,-7.29037e-05,4.89432e-08,-1.33041e-11,94026,20.6853], Tmin=(100,'K'), Tmax=(896.107,'K')), NASAPolynomial(coeffs=[9.77941,0.0234558,-9.33376e-06,1.64982e-09,-1.09962e-13,92501.2,-19.427], Tmin=(896.107,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(780.97,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'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(Cds_P) + radical(Acetyl)"""),
)

species(
    label = '[C]#CC([CH2])C=C(27506)',
    structure = SMILES('[C]#CC([CH2])C=C'),
    E0 = (738.957,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2175,525,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.183993,'amu*angstrom^2'), symmetry=1, barrier=(4.23036,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(5.19818,'amu*angstrom^2'), symmetry=1, barrier=(119.516,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(5.20297,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.25301,0.0609525,-7.37327e-05,5.0802e-08,-1.39694e-11,88974.3,22.1261], Tmin=(100,'K'), Tmax=(955.35,'K')), NASAPolynomial(coeffs=[9.73035,0.0222206,-7.83595e-06,1.27026e-09,-7.93775e-14,87502.3,-17.6117], Tmin=(955.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(738.957,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'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(Acetyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC1[C]=CC1(27488)',
    structure = SMILES('[CH]=CC1[C]=CC1'),
    E0 = (715.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.93605,0.0368927,-3.47841e-06,-1.95547e-08,9.42063e-12,86166.7,19.2252], Tmin=(100,'K'), Tmax=(1023.17,'K')), NASAPolynomial(coeffs=[10.6445,0.021569,-8.45943e-06,1.57395e-09,-1.11491e-13,83404.7,-27.7763], Tmin=(1023.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(715.751,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'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) + radical(cyclobutene-vinyl) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C1[C]=CC=C1(27469)',
    structure = SMILES('[CH2]C1[C]=CC=C1'),
    E0 = (564.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06028,0.0326756,1.18246e-05,-3.85939e-08,1.73546e-11,67989.2,17.2578], Tmin=(100,'K'), Tmax=(955.182,'K')), NASAPolynomial(coeffs=[10.9552,0.0199341,-6.65292e-06,1.16397e-09,-8.16909e-14,65171.9,-31.0997], Tmin=(955.182,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.638,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'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-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(Isobutyl) + radical(1,3-cyclopentadiene-vinyl-1)"""),
)

species(
    label = 'C#CC(=C)C=C(27507)',
    structure = SMILES('C#CC(=C)C=C'),
    E0 = (323.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51916,0.0416875,1.45347e-06,-3.7874e-08,1.91635e-11,38998,18.4454], Tmin=(100,'K'), Tmax=(953.935,'K')), NASAPolynomial(coeffs=[15.7447,0.0136335,-4.11619e-06,7.39701e-10,-5.55822e-14,34846.3,-57.049], Tmin=(953.935,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(323.408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)Ct) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = '[CH]=CC[CH]C#C(26514)',
    structure = SMILES('[CH]=CC[CH]C#C'),
    E0 = (623.11,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.24553,0.0537539,-5.00573e-05,2.56039e-08,-5.18339e-12,75047.8,23.0097], Tmin=(100,'K'), Tmax=(1291.12,'K')), NASAPolynomial(coeffs=[11.912,0.0179055,-5.15333e-06,7.36621e-10,-4.27892e-14,72527,-30.2708], Tmin=(1291.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(623.11,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C[CH]CC#C(27508)',
    structure = SMILES('[CH]C=CCC#C'),
    E0 = (592.789,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.527,0.0476137,-2.38156e-05,1.63159e-09,1.66515e-12,71390.7,21.7855], Tmin=(100,'K'), Tmax=(1137.09,'K')), NASAPolynomial(coeffs=[10.0409,0.0277971,-1.10414e-05,1.97921e-09,-1.34292e-13,68799.4,-23.2635], Tmin=(1137.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(592.789,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C#CC1C=CC1(27509)',
    structure = SMILES('C#CC1C=CC1'),
    E0 = (357.72,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (78.1118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.94316,0.0321813,2.08389e-05,-5.22416e-08,2.28935e-11,43109.6,15.6544], Tmin=(100,'K'), Tmax=(959.803,'K')), NASAPolynomial(coeffs=[13.3312,0.0168948,-5.55246e-06,1.0143e-09,-7.49195e-14,39441.6,-46.5392], Tmin=(959.803,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(357.72,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + 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=CC=[CH](27490)',
    structure = SMILES('[CH]C=CC#C'),
    E0 = (605.366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2995,3025,975,1000,1300,1375,400,500,1630,1680,750,770,3400,2100,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.08503,'amu*angstrom^2'), symmetry=1, barrier=(47.939,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.0854,'amu*angstrom^2'), symmetry=1, barrier=(47.9475,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (64.0853,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.15716,0.0323086,8.05159e-07,-2.31611e-08,1.08605e-11,72882.3,16.4189], Tmin=(100,'K'), Tmax=(994.392,'K')), NASAPolynomial(coeffs=[10.2012,0.0188122,-7.28726e-06,1.33877e-09,-9.45139e-14,70350,-27.0325], Tmin=(994.392,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(605.366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(AllylJ2_triplet)"""),
)

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 = (648.909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (752.838,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (702.464,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (800.028,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (837.911,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (882.635,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (917.033,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (696.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (747.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (754.346,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (833.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (841.038,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (877.012,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (812.779,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (1042.34,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (779.59,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (699.535,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (712.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (808.844,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (808.844,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (657.193,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (986.929,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=CC([CH2])C#C(26515)'],
    products = ['C2H2(32)', 'CH2CHCCH(26391)'],
    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(26515)'],
    products = ['[CH]=CC1CC1=[CH](27499)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.881e+08,'s^-1'), n=1.062, Ea=(103.929,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for R4_S_T;triplebond_intra_H;radadd_intra_cs2H
Exact match found for rate rule [R4_S_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 102.0 to 103.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH]=CC([CH2])C#C(26515)'],
    products = ['[CH]=C1C=CC1[CH2](27492)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(5.41e+10,'s^-1'), n=0.21, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_DS;multiplebond_intra;radadd_intra_cdsingleH] for rate rule [R5_DS_T;triplebond_intra_H;radadd_intra_cdsingleH]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH]=CC(=C)C#C(27500)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    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(27501)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4.552e+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
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H2(T)(175)', 'CH2CHCCH(26391)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00589682,'m^3/(mol*s)'), n=2.48333, Ea=(17.6885,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CtH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H(33)', 'CH2CHCHCH(2454)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00505363,'m^3/(mol*s)'), n=2.41967, Ea=(13.2813,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDeH_Cds;CJ] for rate rule [Cds-OneDeH_Cds;CtJ_Ct]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C2H2(32)', '[CH]=[C]C=C(4699)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(46.4627,'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 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=CC([CH2])C#C(26515)'],
    products = ['[CH]=C[C](C)C#C(27502)'],
    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(26515)'],
    products = ['C#CC([CH2])[C]=C(27503)'],
    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]=[C]C(C)C#C(27504)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    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="""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 = 'reaction12',
    reactants = ['[CH]=CC([CH2])C#C(26515)'],
    products = ['[CH]=[C]C(=C)C=C(27495)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[C]#CC(C)C=[CH](27505)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.39293e+07,'s^-1'), n=1.32074, Ea=(96.0416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_TSS;Ct_rad_out;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[C]#CC([CH2])C=C(27506)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(544115,'s^-1'), n=1.7475, Ea=(73.8225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cd_H_out_singleH] for rate rule [R5H_TSSD;Ct_rad_out;Cd_H_out_singleH]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C2H2(T)(175)', '[CH]=[C]C=C(4699)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['[CH]=CC([CH2])C#C(26515)'],
    products = ['[CH]=CC1[C]=CC1(27488)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.27074e+08,'s^-1'), n=0.924088, Ea=(130.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CC([CH2])C#C(26515)'],
    products = ['[CH2]C1[C]=CC=C1(27469)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.88e+10,'s^-1'), n=0.31, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for R5_DS_T;triplebond_intra_H;radadd_intra_cdsingleH
Exact match found for rate rule [R5_DS_T;triplebond_intra_H;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=CC([CH2])C#C(26515)'],
    products = ['C#CC(=C)C=C(27507)'],
    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(26515)'],
    products = ['[CH]=CC[CH]C#C(26514)'],
    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(26515)'],
    products = ['[CH]=C[CH]CC#C(27508)'],
    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(26515)'],
    products = ['C#CC1C=CC1(27509)'],
    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=CC=[CH](27490)'],
    products = ['[CH]=CC([CH2])C#C(26515)'],
    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 = '4483',
    isomers = [
        '[CH]=CC([CH2])C#C(26515)',
    ],
    reactants = [
        ('C2H2(32)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4483',
    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,
)

