species(
    label = 'C3H5O(111)(110)',
    structure = SMILES('C=CC[O]'),
    E0 = (83.8082,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,387.973,387.973],'cm^-1')),
        HinderedRotor(inertia=(0.126719,'amu*angstrom^2'), symmetry=1, barrier=(13.5354,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3345.34,'J/mol'), sigma=(5.61708,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=522.53 K, Pc=42.83 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74067,0.021795,4.8779e-06,-1.91829e-08,8.13724e-12,10130.3,14.3776], Tmin=(100,'K'), Tmax=(1016.98,'K')), NASAPolynomial(coeffs=[7.73992,0.0156908,-6.11765e-06,1.13523e-09,-8.03126e-14,8412.29,-13.2723], Tmin=(1016.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.8082,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""allyloxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C3H5O(134)(133)',
    structure = SMILES('[CH2]C1CO1'),
    E0 = (94.0112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2950,3150,900,1000,1100,180,799.685,799.689,799.712,799.717,799.718,799.73,2391.49],'cm^-1')),
        HinderedRotor(inertia=(0.010084,'amu*angstrom^2'), symmetry=1, barrier=(4.57619,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3085.87,'J/mol'), sigma=(5.43687,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=482.01 K, Pc=43.57 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.82505,0.0153708,3.12906e-05,-5.25722e-08,2.14873e-11,11358.7,13.545], Tmin=(100,'K'), Tmax=(953.408,'K')), NASAPolynomial(coeffs=[10.0993,0.0111446,-3.42689e-06,6.29423e-10,-4.78475e-14,8776.68,-27.4691], Tmin=(953.408,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(94.0112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""oxiranylmethyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C3H5O(135)(134)',
    structure = SMILES('[CH2]OC=C'),
    E0 = (76.6924,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,319.986,320.005],'cm^-1')),
        HinderedRotor(inertia=(0.0016457,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.277681,'amu*angstrom^2'), symmetry=1, barrier=(20.1806,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2900.74,'J/mol'), sigma=(5.09846,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=453.09 K, Pc=49.66 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.59643,0.0244142,9.3695e-07,-1.83877e-08,8.69513e-12,9280.22,14.7231], Tmin=(100,'K'), Tmax=(988.882,'K')), NASAPolynomial(coeffs=[9.07407,0.0132332,-4.8876e-06,8.99482e-10,-6.42037e-14,7264.66,-20.1688], Tmin=(988.882,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.6924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH2OCHCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'H(3)(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 = 'C3H4O(124)(123)',
    structure = SMILES('C=C1CO1'),
    E0 = (24.285,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,3150,900,1100,2950,3100,1380,975,1025,1650,592.072,592.099,593.163,593.491,594.137,595.104,595.175,4000],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3128.07,'J/mol'), sigma=(5.27733,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=488.60 K, Pc=48.29 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.97478,0.00612362,6.24447e-05,-9.43839e-08,3.93209e-11,2973,8.45963], Tmin=(100,'K'), Tmax=(918.038,'K')), NASAPolynomial(coeffs=[14.1102,0.00013146,2.75083e-06,-5.76257e-10,3.43139e-14,-863.606,-54.0705], Tmin=(918.038,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(24.285,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane)"""),
)

species(
    label = 'CH2(S)(21)(22)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'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=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CH2CHO(38)(39)',
    structure = SMILES('[CH2]C=O'),
    E0 = (1.22925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,526.75,532.597,975.94,1639.13,1641.45],'cm^-1')),
        HinderedRotor(inertia=(0.00114821,'amu*angstrom^2'), symmetry=1, barrier=(2.1986,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.66874,0.0096233,1.60617e-05,-2.87682e-08,1.2503e-11,219.438,12.5694], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.91637,0.0088465,-3.14955e-06,5.05413e-10,-3.01305e-14,-1047.8,-6.1065], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(1.22925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CH2CHO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CH2(17)(18)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'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=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'cC2H3O(56)(55)',
    structure = SMILES('[CH]1CO1'),
    E0 = (154.267,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,1010.77,1010.87,1010.89,1010.89,1011,2405.42],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.58349,-0.00602276,6.32427e-05,-8.18541e-08,3.30445e-11,18568.1,9.59726], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.60158,0.00917614,-3.28029e-06,5.27904e-10,-3.15362e-14,17144.6,-5.47229], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(154.267,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H3O""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C3H4O(113)(112)',
    structure = SMILES('C=CC=O'),
    E0 = (-79.3482,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(1.21757,'amu*angstrom^2'), symmetry=1, barrier=(27.9942,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3136.31,'J/mol'), sigma=(5.14154,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.94493,0.0175281,8.67132e-06,-2.09288e-08,8.38177e-12,-9500.47,10.6675], Tmin=(100,'K'), Tmax=(1025.08,'K')), NASAPolynomial(coeffs=[7.26663,0.0139912,-5.65422e-06,1.07052e-09,-7.65796e-14,-11086.7,-13.7045], Tmin=(1025.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-79.3482,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""acrolein""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2O(13)(14)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C2H3(28)(29)',
    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: FFCM1(-)"""),
)

species(
    label = 'O(4)(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C3H5(89)(88)',
    structure = SMILES('[CH2]C=C'),
    E0 = (156.927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(0.332071,'amu*angstrom^2'), symmetry=1, barrier=(25.4373,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2161.77,'J/mol'), sigma=(4.85,'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=[3.29606,0.00579326,4.33883e-05,-5.99838e-08,2.33791e-11,18908.2,9.02024], Tmin=(100,'K'), Tmax=(942.201,'K')), NASAPolynomial(coeffs=[8.0689,0.0101832,-2.84768e-06,5.00815e-10,-3.79574e-14,16914.6,-19.5287], Tmin=(942.201,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""allyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C[C]1CO1(7786)',
    structure = SMILES('C[C]1CO1'),
    E0 = (72.8234,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.03716,0.0169046,8.69125e-06,-1.69495e-08,6.01703e-12,8796.85,13.6307], Tmin=(100,'K'), Tmax=(1098.55,'K')), NASAPolynomial(coeffs=[5.43557,0.0184605,-7.48212e-06,1.39129e-09,-9.70957e-14,7649.06,-0.991374], Tmin=(1098.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.8234,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C2CsJO)"""),
)

species(
    label = 'CC1[CH]O1(7787)',
    structure = SMILES('CC1[CH]O1'),
    E0 = (76.4411,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.8546,0.0142604,3.41858e-05,-5.54185e-08,2.24094e-11,9244.89,13.3709], Tmin=(100,'K'), Tmax=(957.469,'K')), NASAPolynomial(coeffs=[10.296,0.010656,-3.22419e-06,6.08797e-10,-4.74444e-14,6560.13,-28.7849], Tmin=(957.469,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.4411,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJO)"""),
)

species(
    label = '[CH2][C]1CO1(4270)',
    structure = SMILES('[CH2][C]1CO1'),
    E0 = (284.409,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,3150,900,1100,3000,3100,440,815,1455,1000,180,180,1265.71,1265.76,1266.96,1267.05,2933.07],'cm^-1')),
        HinderedRotor(inertia=(0.180437,'amu*angstrom^2'), symmetry=1, barrier=(4.1486,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.84286,0.0225091,-1.20681e-05,2.93136e-09,-2.26296e-13,34250.6,14.9654], Tmin=(100,'K'), Tmax=(1573.6,'K')), NASAPolynomial(coeffs=[7.89911,0.0121997,-4.66529e-06,8.22206e-10,-5.43894e-14,32344.4,-12.721], Tmin=(1573.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.409,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C2CsJO) + radical(CJCO)"""),
)

species(
    label = '[CH2]C1[CH]O1(4274)',
    structure = SMILES('[CH2]C1[CH]O1'),
    E0 = (288.027,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,3150,900,1100,180,383.437,845.951,846.004,846.055,846.759,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0427845,'amu*angstrom^2'), symmetry=1, barrier=(21.7739,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.69675,0.0195606,1.3941e-05,-3.5492e-08,1.58732e-11,34696.8,14.5659], Tmin=(100,'K'), Tmax=(954.782,'K')), NASAPolynomial(coeffs=[11.1702,0.00677512,-1.65626e-06,3.145e-10,-2.63196e-14,32043.4,-31.343], Tmin=(954.782,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(288.027,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CJCO) + radical(CCsJO)"""),
)

species(
    label = 'O(S)(1202)',
    structure = SMILES('O'),
    E0 = (432.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    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-24,51997.4,2.99252], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,51997.4,2.99252], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(432.331,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O(S)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'oxetanyl2(7788)',
    structure = SMILES('[CH]1CCO1'),
    E0 = (89.5191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.33243,0.000708994,7.06239e-05,-9.04606e-08,3.41016e-11,10803.4,12.4241], Tmin=(100,'K'), Tmax=(954.189,'K')), NASAPolynomial(coeffs=[9.05808,0.012384,-3.81453e-06,7.32725e-10,-5.79506e-14,8086.56,-23.441], Tmin=(954.189,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(89.5191,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(207.862,'J/(mol*K)'), label="""oxetanyl2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]C1CO1(7789)',
    structure = SMILES('[CH]C1CO1'),
    E0 = (340.93,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,300,800,800,800,800,800,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.99078,0.0139302,2.32597e-05,-3.92631e-08,1.56884e-11,41048.2,13.6789], Tmin=(100,'K'), Tmax=(976.898,'K')), NASAPolynomial(coeffs=[8.71996,0.0110136,-3.80387e-06,7.31154e-10,-5.51922e-14,38948.6,-18.8441], Tmin=(976.898,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(340.93,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = 'hydroxyl1allyl(6564)',
    structure = SMILES('[CH2]C=CO'),
    E0 = (-25.0312,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.978343,'amu*angstrom^2'), symmetry=1, barrier=(22.494,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.975892,'amu*angstrom^2'), symmetry=1, barrier=(22.4377,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5477,0.0242083,5.90889e-06,-2.6575e-08,1.23966e-11,-2951.28,13.5324], Tmin=(100,'K'), Tmax=(959.506,'K')), NASAPolynomial(coeffs=[10.1178,0.011534,-3.79865e-06,6.81299e-10,-4.93305e-14,-5273.27,-27.2058], Tmin=(959.506,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-25.0312,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""hydroxyl1allyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]CO(7830)',
    structure = SMILES('C=[C]CO'),
    E0 = (94.1914,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.440487,'amu*angstrom^2'), symmetry=1, barrier=(10.1277,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.442291,'amu*angstrom^2'), symmetry=1, barrier=(10.1691,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.29115,0.0432738,-6.9213e-05,6.46111e-08,-2.32108e-11,11384.7,14.0647], Tmin=(100,'K'), Tmax=(864.682,'K')), NASAPolynomial(coeffs=[4.14842,0.021905,-9.97897e-06,1.85277e-09,-1.25059e-13,11541.2,8.13648], Tmin=(864.682,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(94.1914,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S)"""),
)

species(
    label = '[CH]=CCO(4313)',
    structure = SMILES('[CH]=CCO'),
    E0 = (103.446,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.558245,'amu*angstrom^2'), symmetry=1, barrier=(12.8352,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.558882,'amu*angstrom^2'), symmetry=1, barrier=(12.8498,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25457,0.0421352,-6.08019e-05,5.22479e-08,-1.79007e-11,12500.9,14.1261], Tmin=(100,'K'), Tmax=(845.742,'K')), NASAPolynomial(coeffs=[5.58243,0.0195677,-8.66594e-06,1.60488e-09,-1.08868e-13,12182.2,0.0724052], Tmin=(845.742,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.446,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P)"""),
)

species(
    label = '[CH2][O](1408)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88409,-0.00363885,3.28543e-05,-4.13611e-08,1.59631e-11,23210.8,7.47983], Tmin=(100,'K'), Tmax=(933.06,'K')), NASAPolynomial(coeffs=[6.69335,0.000289989,8.61416e-07,-1.56351e-10,7.33778e-15,21991.3,-9.6043], Tmin=(933.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(H3COJ) + radical(CsJOH)"""),
)

species(
    label = 'acrolein(T)(2820)',
    structure = SMILES('C=C[CH][O]'),
    E0 = (175.967,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,338.192,338.217],'cm^-1')),
        HinderedRotor(inertia=(0.430101,'amu*angstrom^2'), symmetry=1, barrier=(34.909,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.53857,0.0281494,-1.88419e-05,5.72102e-09,-5.00493e-13,21219.9,13.001], Tmin=(100,'K'), Tmax=(1228.78,'K')), NASAPolynomial(coeffs=[8.45063,0.0129027,-5.11122e-06,9.19806e-10,-6.24771e-14,19465.1,-17.9677], Tmin=(1228.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.967,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""acrolein(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]C[O](2812)',
    structure = SMILES('C=[C]C[O]'),
    E0 = (319.894,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.110139,'amu*angstrom^2'), symmetry=1, barrier=(2.5323,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.63091,0.0408484,-8.28216e-05,9.16883e-08,-3.63109e-11,38513.3,13.7], Tmin=(100,'K'), Tmax=(865.214,'K')), NASAPolynomial(coeffs=[-0.468918,0.0281978,-1.41122e-05,2.70328e-09,-1.84578e-13,40059.6,34.0424], Tmin=(865.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = '[CH]=CC[O](2813)',
    structure = SMILES('[CH]=CC[O]'),
    E0 = (329.148,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,180],'cm^-1')),
        HinderedRotor(inertia=(0.294842,'amu*angstrom^2'), symmetry=1, barrier=(6.77899,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5878,0.0397932,-7.47329e-05,7.97904e-08,-3.12217e-11,39629.8,13.7845], Tmin=(100,'K'), Tmax=(857.498,'K')), NASAPolynomial(coeffs=[0.982501,0.0258294,-1.27807e-05,2.45093e-09,-1.6801e-13,40693.8,25.8811], Tmin=(857.498,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.148,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(Cds_P)"""),
)

species(
    label = 'oxetanyl3(7831)',
    structure = SMILES('[CH]1COC1'),
    E0 = (114.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.18489,0.00588954,5.50308e-05,-7.33771e-08,2.77629e-11,13812.4,11.8528], Tmin=(100,'K'), Tmax=(963.156,'K')), NASAPolynomial(coeffs=[8.67683,0.0136501,-4.66247e-06,8.92988e-10,-6.80629e-14,11336.6,-21.7971], Tmin=(963.156,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(207.862,'J/(mol*K)'), label="""oxetanyl3""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]OC(7832)',
    structure = SMILES('C=[C]OC'),
    E0 = (91.785,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,348.659,348.662],'cm^-1')),
        HinderedRotor(inertia=(0.176071,'amu*angstrom^2'), symmetry=1, barrier=(15.1886,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.176074,'amu*angstrom^2'), symmetry=1, barrier=(15.1886,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.60173,0.0220837,1.27594e-05,-3.54856e-08,1.62286e-11,11097.5,15.0011], Tmin=(100,'K'), Tmax=(936.7,'K')), NASAPolynomial(coeffs=[10.6441,0.00968911,-2.54062e-06,4.19399e-10,-3.0812e-14,8627.91,-28.4128], Tmin=(936.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(91.785,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)"""),
)

species(
    label = '[CH]=COC(7833)',
    structure = SMILES('[CH]=COC'),
    E0 = (99.1369,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180],'cm^-1')),
        HinderedRotor(inertia=(0.99798,'amu*angstrom^2'), symmetry=1, barrier=(22.9455,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.996393,'amu*angstrom^2'), symmetry=1, barrier=(22.909,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.31718,0.0238505,2.30316e-05,-5.70535e-08,2.66647e-11,11996.3,13.2975], Tmin=(100,'K'), Tmax=(916.404,'K')), NASAPolynomial(coeffs=[15.0407,0.00270341,1.35573e-06,-3.34704e-10,2.00784e-14,8220.27,-54.8541], Tmin=(916.404,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.1369,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH2]O[C]=C(4276)',
    structure = SMILES('[CH2]O[C]=C'),
    E0 = (283.793,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,1685,370,2950,3100,1380,975,1025,1650,607.599,608.132],'cm^-1')),
        HinderedRotor(inertia=(0.0541024,'amu*angstrom^2'), symmetry=1, barrier=(14.1932,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0541922,'amu*angstrom^2'), symmetry=1, barrier=(14.1935,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.71895,0.0199743,1.11331e-05,-3.28562e-08,1.53117e-11,34186,17.0659], Tmin=(100,'K'), Tmax=(932.118,'K')), NASAPolynomial(coeffs=[10.6429,0.00688602,-1.46284e-06,2.25572e-10,-1.7517e-14,31800.2,-25.4794], Tmin=(932.118,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(283.793,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COCJ) + radical(C=CJO)"""),
)

species(
    label = '[CH]=CO[CH2](7834)',
    structure = SMILES('[CH]=CO[CH2]'),
    E0 = (291.144,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,231.448],'cm^-1')),
        HinderedRotor(inertia=(0.578224,'amu*angstrom^2'), symmetry=1, barrier=(21.9841,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.5787,'amu*angstrom^2'), symmetry=1, barrier=(21.9819,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.43311,0.0217555,2.13605e-05,-5.43774e-08,2.57347e-11,35084.9,15.367], Tmin=(100,'K'), Tmax=(913.222,'K')), NASAPolynomial(coeffs=[15.0498,-0.000117286,2.44364e-06,-5.30921e-10,3.35714e-14,31388.2,-51.9792], Tmin=(913.222,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.144,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=COCJ)"""),
)

species(
    label = '[CH]OC=C(7835)',
    structure = SMILES('[CH]OC=C'),
    E0 = (313.029,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,338.074,338.085,338.096,338.097,338.107],'cm^-1')),
        HinderedRotor(inertia=(0.00147487,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.236619,'amu*angstrom^2'), symmetry=1, barrier=(19.1947,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.19025,0.0261245,1.51081e-05,-5.20257e-08,2.57608e-11,37726.6,13.1808], Tmin=(100,'K'), Tmax=(915.558,'K')), NASAPolynomial(coeffs=[17.0164,-0.00272001,3.50023e-06,-7.10612e-10,4.48706e-14,33505.9,-65.2626], Tmin=(915.558,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(313.029,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CH2_triplet)"""),
)

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"""),
)

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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (113.93,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (139.403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (247.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (196.691,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (211.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (496.201,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (499.819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (423.715,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (589.342,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (252.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (535.347,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (552.722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (151.69,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (203.132,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (195.734,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (236.168,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (147.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (479.264,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (387.759,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (531.686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (540.94,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (216.319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (399.932,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (187.607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (243.664,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (143.446,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (479.264,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (495.585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (502.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (258.834,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (382.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (524.821,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C3H5O(135)(134)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS1',
    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 = 'reaction2',
    reactants = ['C3H5O(111)(110)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(9.65211e+08,'s^-1'), n=0.77, Ea=(55.5948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', 'C3H4O(124)(123)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C3H5O(134)(133)'],
    products = ['C[C]1CO1(7786)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C3H5O(134)(133)'],
    products = ['CC1[CH]O1(7787)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(8.3e-15,'s^-1'), n=8.11, Ea=(117.152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeO] for rate rule [R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)(3)', '[CH2][C]1CO1(4270)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(3)(3)', '[CH2]C1[CH]O1(4274)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH2(S)(21)(22)', 'CH2CHO(38)(39)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.23836e+08,'m^3/(mol*s)'), n=-0.586333, Ea=(3.56505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl]
Euclidian distance = 1.0
family: 1+2_Cycloaddition"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C3H5(89)(88)', 'O(S)(1202)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.19311e+07,'m^3/(mol*s)'), n=0, Ea=(0.08368,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [o_atom_singlet;mb_db]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1+2_Cycloaddition"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C3H5O(134)(133)'],
    products = ['oxetanyl2(7788)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CH2(17)(18)', 'cC2H3O(56)(55)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/CsO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(3)(3)', '[CH]C1CO1(7789)'],
    products = ['C3H5O(134)(133)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)(3)', 'C3H4O(113)(112)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=2.16, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2824 H + C3H4O <=> C3H5O-10 in R_Addition_MultipleBond/training
This reaction matched rate rule [CO-CdH_O;HJ]
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CH2O(13)(14)', 'C2H3(28)(29)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.71822,'m^3/(mol*s)'), n=1.70323, Ea=(35.8263,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;CdsJ-H] + [CO-HH_O;CJ] for rate rule [CO-HH_O;CdsJ-H]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C3H5O(111)(110)'],
    products = ['hydroxyl1allyl(6564)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.42705e+08,'s^-1'), n=1.50595, Ea=(111.926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R2H_S;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=[C]CO(7830)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.4115e+09,'s^-1'), n=1.00333, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Cd_rad_out_Cd;XH_out] for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CCO(4313)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C2H3(28)(29)', '[CH2][O](1408)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.88428e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['H(3)(3)', 'acrolein(T)(2820)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['H(3)(3)', 'C=[C]C[O](2812)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['H(3)(3)', '[CH]=CC[O](2813)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C3H5O(111)(110)'],
    products = ['oxetanyl3(7831)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.15968e+08,'s^-1'), n=1.10215, Ea=(132.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_pri_2H;radadd_intra] for rate rule [R4_S_D;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['O(4)(4)', 'C3H5(89)(88)'],
    products = ['C3H5O(111)(110)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(4171.1,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cd;O_birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2O(13)(14)', 'C2H3(28)(29)'],
    products = ['C3H5O(135)(134)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(0.0632437,'m^3/(mol*s)'), n=2.52159, Ea=(20.3006,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CdsJ-H] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CdsJ-H]
Euclidian distance = 3.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=[C]OC(7832)'],
    products = ['C3H5O(135)(134)'],
    transitionState = 'TS25',
    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 template [R3H_SS;Cd_rad_out_Cd;Cs_H_out_2H] for rate rule [R3H_SS_O;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]=COC(7833)'],
    products = ['C3H5O(135)(134)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['C2H3(28)(29)', '[CH2][O](1408)'],
    products = ['C3H5O(135)(134)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(3.88428e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cd_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction28',
    reactants = ['H(3)(3)', '[CH2]O[C]=C(4276)'],
    products = ['C3H5O(135)(134)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['H(3)(3)', '[CH]=CO[CH2](7834)'],
    products = ['C3H5O(135)(134)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C3H5O(135)(134)'],
    products = ['oxetanyl2(7788)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(9.18363e+11,'s^-1'), n=0.209288, Ea=(182.141,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 125 used for R4_S_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction31',
    reactants = ['CH2(17)(18)', 'CH2CHO(38)(39)'],
    products = ['C3H5O(135)(134)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction32',
    reactants = ['H(3)(3)', '[CH]OC=C(7835)'],
    products = ['C3H5O(135)(134)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '418',
    isomers = [
        'C3H5O(111)(110)',
        'C3H5O(134)(133)',
        'C3H5O(135)(134)',
    ],
    reactants = [
        ('H(3)(3)', 'C3H4O(124)(123)'),
        ('CH2(S)(21)(22)', 'CH2CHO(38)(39)'),
        ('CH2(17)(18)', 'cC2H3O(56)(55)'),
        ('H(3)(3)', 'C3H4O(113)(112)'),
        ('CH2O(13)(14)', 'C2H3(28)(29)'),
        ('O(4)(4)', 'C3H5(89)(88)'),
        ('CH2(17)(18)', 'CH2CHO(38)(39)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '418',
    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,
)

