species(
    label = 'CC(CC=O)OO(849)',
    structure = SMILES('CC(CC=O)OO'),
    E0 = (-328.069,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,298.681],'cm^-1')),
        HinderedRotor(inertia=(0.823328,'amu*angstrom^2'), symmetry=1, barrier=(52.1186,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117777,'amu*angstrom^2'), symmetry=1, barrier=(7.45553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117775,'amu*angstrom^2'), symmetry=1, barrier=(7.45551,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117774,'amu*angstrom^2'), symmetry=1, barrier=(7.45552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.307974,'amu*angstrom^2'), symmetry=1, barrier=(19.4952,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4012.74,'J/mol'), sigma=(6.59519,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=626.78 K, Pc=31.74 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.12289,0.0686447,-6.76782e-05,3.99944e-08,-1.03498e-11,-39358.5,25.1028], Tmin=(100,'K'), Tmax=(901.403,'K')), NASAPolynomial(coeffs=[7.78794,0.0390689,-1.8463e-05,3.59607e-09,-2.5506e-13,-40560.1,-6.36045], Tmin=(901.403,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-328.069,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.48579,0.001334,-4.70054e-06,5.64393e-09,-2.06324e-12,3411.96,1.99789], Tmin=(100,'K'), Tmax=(1005.24,'K')), NASAPolynomial(coeffs=[2.88226,0.00103867,-2.35641e-07,1.40204e-11,6.3479e-16,3669.56,5.59047], Tmin=(1005.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC([O])CC=O(942)',
    structure = SMILES('CC([O])CC=O'),
    E0 = (-169.213,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,324.283,324.283],'cm^-1')),
        HinderedRotor(inertia=(0.00160307,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.107645,'amu*angstrom^2'), symmetry=1, barrier=(8.0329,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.107646,'amu*angstrom^2'), symmetry=1, barrier=(8.0329,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90572,0.0486759,-3.5199e-05,1.40008e-08,-2.44553e-12,-20278.6,21.3178], Tmin=(100,'K'), Tmax=(1260.66,'K')), NASAPolynomial(coeffs=[7.62974,0.0305137,-1.35885e-05,2.57257e-09,-1.79176e-13,-21721.8,-7.62305], Tmin=(1260.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-169.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ)"""),
)

species(
    label = 'C4H7OJ_13(943)',
    structure = SMILES('C[CH]CC=O'),
    E0 = (-29.0891,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,2610],'cm^-1')),
        HinderedRotor(inertia=(0.636542,'amu*angstrom^2'), symmetry=1, barrier=(14.6354,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148925,'amu*angstrom^2'), symmetry=1, barrier=(3.42409,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146713,'amu*angstrom^2'), symmetry=1, barrier=(3.37323,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.2079,0.036465,-1.90363e-05,4.62366e-09,-4.40937e-13,-3431.46,20.959], Tmin=(100,'K'), Tmax=(2385.61,'K')), NASAPolynomial(coeffs=[14.496,0.0158613,-6.08135e-06,1.00335e-09,-6.15459e-14,-9294.39,-49.0079], Tmin=(2385.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.0891,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), label="""C4H7OJ_13""", comment="""Thermo library: CBS_QB3_1dHR"""),
)

species(
    label = 'HO2(10)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.8,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.02957,-0.00263999,1.52235e-05,-1.71679e-08,6.26771e-12,322.677,4.84424], Tmin=(100,'K'), Tmax=(923.901,'K')), NASAPolynomial(coeffs=[4.1513,0.00191152,-4.11308e-07,6.35038e-11,-4.86452e-15,83.4341,3.09359], Tmin=(923.901,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'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 = 'CC(CC=O)O[O](944)',
    structure = SMILES('CC(CC=O)O[O]'),
    E0 = (-176.064,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000,492.5,1135,1000,1380,1390,370,380,2900,435,212.664],'cm^-1')),
        HinderedRotor(inertia=(0.22856,'amu*angstrom^2'), symmetry=1, barrier=(7.33055,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.226963,'amu*angstrom^2'), symmetry=1, barrier=(7.33438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.225789,'amu*angstrom^2'), symmetry=1, barrier=(7.33253,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.226964,'amu*angstrom^2'), symmetry=1, barrier=(7.33822,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.64588,0.0602131,-4.33295e-05,-1.72057e-08,3.63131e-11,-21099.2,24.0781], Tmin=(100,'K'), Tmax=(512.704,'K')), NASAPolynomial(coeffs=[6.45746,0.036984,-1.72345e-05,3.30074e-09,-2.30505e-13,-21780.7,2.24524], Tmin=(512.704,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-176.064,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(ROOJ)"""),
)

species(
    label = 'CH2CHO(35)',
    structure = SMILES('[CH2]C=O'),
    E0 = (1.22925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,526.724,532.628,975.937,1639.14,1641.45],'cm^-1')),
        HinderedRotor(inertia=(0.00114825,'amu*angstrom^2'), symmetry=1, barrier=(2.19864,'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 = 'C[CH]OO(225)',
    structure = SMILES('C[CH]OO'),
    E0 = (11.0077,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.316495,'amu*angstrom^2'), symmetry=1, barrier=(13.6004,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155184,'amu*angstrom^2'), symmetry=1, barrier=(6.66494,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0102028,'amu*angstrom^2'), symmetry=1, barrier=(34.7943,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64579,0.0291918,-1.96294e-05,6.94664e-09,-1.0331e-12,1372.92,15.2463], Tmin=(100,'K'), Tmax=(1505.37,'K')), NASAPolynomial(coeffs=[7.52069,0.0162383,-6.72201e-06,1.23043e-09,-8.37881e-14,-94.7752,-10.2663], Tmin=(1505.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.0077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOOH)"""),
)

species(
    label = 'O=CC[CH]OO(945)',
    structure = SMILES('O=CC[CH]OO'),
    E0 = (-92.7642,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,3025,407.5,1350,352.5,180],'cm^-1')),
        HinderedRotor(inertia=(0.282536,'amu*angstrom^2'), symmetry=1, barrier=(6.49605,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.283064,'amu*angstrom^2'), symmetry=1, barrier=(6.50819,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282947,'amu*angstrom^2'), symmetry=1, barrier=(6.50551,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(5.20297,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (89.07,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.12009,0.0751901,-0.000138205,1.33712e-07,-4.85183e-11,-11064.6,21.78], Tmin=(100,'K'), Tmax=(864.647,'K')), NASAPolynomial(coeffs=[4.58353,0.0319434,-1.59505e-05,3.03595e-09,-2.06337e-13,-10645.9,11.4594], Tmin=(864.647,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-92.7642,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOOH)"""),
)

species(
    label = 'CH3(18)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C[C](CC=O)OO(946)',
    structure = SMILES('C[C](CC=O)OO'),
    E0 = (-141.17,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.109241,'amu*angstrom^2'), symmetry=1, barrier=(2.51166,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.580321,'amu*angstrom^2'), symmetry=1, barrier=(13.3427,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.108993,'amu*angstrom^2'), symmetry=1, barrier=(2.50597,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.109453,'amu*angstrom^2'), symmetry=1, barrier=(2.51655,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.42093,'amu*angstrom^2'), symmetry=1, barrier=(55.662,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.926598,0.0754235,-0.000109322,9.91011e-08,-3.65454e-11,-16875.7,26.0799], Tmin=(100,'K'), Tmax=(800.764,'K')), NASAPolynomial(coeffs=[5.0666,0.0412878,-2.01742e-05,3.89784e-09,-2.71498e-13,-17107.3,9.72028], Tmin=(800.764,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.17,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C2CsJOOH)"""),
)

species(
    label = 'QOOH_3(384)',
    structure = SMILES('[CH2]C(C)OO'),
    E0 = (-3.51052,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.0316232,'amu*angstrom^2'), symmetry=1, barrier=(10.555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.127082,'amu*angstrom^2'), symmetry=1, barrier=(2.92187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.459068,'amu*angstrom^2'), symmetry=1, barrier=(10.5549,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.459078,'amu*angstrom^2'), symmetry=1, barrier=(10.5551,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.0865,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76764,0.0506124,-4.8608e-05,2.65252e-08,-6.07406e-12,-343.083,20.4945], Tmin=(100,'K'), Tmax=(1033.77,'K')), NASAPolynomial(coeffs=[8.54815,0.0243767,-1.05406e-05,1.97623e-09,-1.37392e-13,-1745,-12.4429], Tmin=(1033.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.51052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), label="""QOOH_3""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'HCO(14)',
    structure = SMILES('[CH]=O'),
    E0 = (32.4782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1131.19,1955.83,1955.83],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.018,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'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=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(32.4782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HCO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CC([CH]C=O)OO(947)',
    structure = SMILES('CC(C=C[O])OO'),
    E0 = (-185.154,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.00188,'amu*angstrom^2'), symmetry=1, barrier=(23.0352,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.99912,'amu*angstrom^2'), symmetry=1, barrier=(22.9717,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00183,'amu*angstrom^2'), symmetry=1, barrier=(23.0342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00228,'amu*angstrom^2'), symmetry=1, barrier=(23.0445,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.592292,0.0612685,-2.67016e-05,-1.74602e-08,1.30631e-11,-22133.9,27.6077], Tmin=(100,'K'), Tmax=(977.669,'K')), NASAPolynomial(coeffs=[19.2987,0.0161494,-5.67707e-06,1.07055e-09,-7.98256e-14,-27293,-69.896], Tmin=(977.669,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-185.154,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C(CC=O)OO(948)',
    structure = SMILES('[CH2]C(CC=O)OO'),
    E0 = (-114.106,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,213.598],'cm^-1')),
        HinderedRotor(inertia=(0.00369524,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.694627,'amu*angstrom^2'), symmetry=1, barrier=(22.4887,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167316,'amu*angstrom^2'), symmetry=1, barrier=(5.41568,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167274,'amu*angstrom^2'), symmetry=1, barrier=(5.41569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.6379,'amu*angstrom^2'), symmetry=1, barrier=(53.0157,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.930148,0.0729074,-8.64355e-05,6.01641e-08,-1.76422e-11,-13618.1,27.7868], Tmin=(100,'K'), Tmax=(817.329,'K')), NASAPolynomial(coeffs=[8.69905,0.034884,-1.66486e-05,3.23769e-09,-2.28735e-13,-14887.9,-8.12608], Tmin=(817.329,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-114.106,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCOOH)"""),
)

species(
    label = 'CC(C[C]=O)OO(949)',
    structure = SMILES('CC(C[C]=O)OO'),
    E0 = (-168.108,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,309.723],'cm^-1')),
        HinderedRotor(inertia=(0.132266,'amu*angstrom^2'), symmetry=1, barrier=(9.00374,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.132266,'amu*angstrom^2'), symmetry=1, barrier=(9.00374,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.132266,'amu*angstrom^2'), symmetry=1, barrier=(9.00374,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204822,'amu*angstrom^2'), symmetry=1, barrier=(13.9429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.75733,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.875086,0.0737645,-9.06949e-05,6.52659e-08,-1.95927e-11,-20110.8,26.8044], Tmin=(100,'K'), Tmax=(802.893,'K')), NASAPolynomial(coeffs=[8.92786,0.0336445,-1.57386e-05,3.02548e-09,-2.12032e-13,-21403.8,-10.2775], Tmin=(802.893,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-168.108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O)"""),
)

species(
    label = 'CC([CH]C[O])OO(950)',
    structure = SMILES('CC([CH]C[O])OO'),
    E0 = (21.0232,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.698968,0.0804678,-0.000114426,1.02039e-07,-3.72771e-11,2639.76,30.4405], Tmin=(100,'K'), Tmax=(795.629,'K')), NASAPolynomial(coeffs=[5.5688,0.0434737,-2.10936e-05,4.07028e-09,-2.83568e-13,2260.84,10.5483], Tmin=(795.629,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(21.0232,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(CCOJ)"""),
)

species(
    label = 'C[C](CC[O])OO(951)',
    structure = SMILES('C[C](CC[O])OO'),
    E0 = (7.50733,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.782125,0.0813194,-0.0001249,1.1943e-07,-4.51765e-11,1008.55,28.1292], Tmin=(100,'K'), Tmax=(822.704,'K')), NASAPolynomial(coeffs=[3.10989,0.0478497,-2.34865e-05,4.52307e-09,-3.13432e-13,1375.22,21.9096], Tmin=(822.704,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(7.50733,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(C2CsJOOH)"""),
)

species(
    label = 'C[C](C[CH]O)OO(952)',
    structure = SMILES('C[C](C[CH]O)OO'),
    E0 = (-37.8999,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,360,370,350,3615,1277.5,1000,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.192318,0.0922666,-0.000141641,1.23255e-07,-4.24801e-11,-4429.4,28.9374], Tmin=(100,'K'), Tmax=(834.166,'K')), NASAPolynomial(coeffs=[8.3774,0.0383092,-1.81662e-05,3.43568e-09,-2.35276e-13,-5283.22,-5.9995], Tmin=(834.166,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-37.8999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(CCsJOH)"""),
)

species(
    label = '[CH2]C(CC[O])OO(953)',
    structure = SMILES('[CH2]C(CC[O])OO'),
    E0 = (34.5708,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45362,0.0674837,-3.82596e-05,-6.25883e-08,8.38116e-11,4237.73,27.6184], Tmin=(100,'K'), Tmax=(472.791,'K')), NASAPolynomial(coeffs=[7.04183,0.0409103,-1.96412e-05,3.78552e-09,-2.64131e-13,3477.91,2.39739], Tmin=(472.791,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(34.5708,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C(C[CH]O)OO(954)',
    structure = SMILES('[CH2]C(C[CH]O)OO'),
    E0 = (-10.8365,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,3025,407.5,1350,352.5,3615,1277.5,1000,1380,1390,370,380,2900,435,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0910968,0.0911311,-0.000124347,9.28648e-08,-2.79099e-11,-1167.31,31.0113], Tmin=(100,'K'), Tmax=(812.901,'K')), NASAPolynomial(coeffs=[12.196,0.0315668,-1.4436e-05,2.72553e-09,-1.8826e-13,-3135.32,-24.8804], Tmin=(812.901,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-10.8365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(CJCOOH)"""),
)

species(
    label = 'CC(CC[O])O[O](299)',
    structure = SMILES('CC(CC[O])O[O]'),
    E0 = (-27.3871,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,1380,1390,370,380,2900,435,180,180,1780.34],'cm^-1')),
        HinderedRotor(inertia=(0.251297,'amu*angstrom^2'), symmetry=1, barrier=(5.77781,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.252417,'amu*angstrom^2'), symmetry=1, barrier=(5.80356,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.253169,'amu*angstrom^2'), symmetry=1, barrier=(5.82085,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.252371,'amu*angstrom^2'), symmetry=1, barrier=(5.80252,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.932666,0.0748996,-0.00010331,9.20526e-08,-3.35974e-11,-3190.65,28.056], Tmin=(100,'K'), Tmax=(811.293,'K')), NASAPolynomial(coeffs=[4.70705,0.0431445,-2.02928e-05,3.86189e-09,-2.66858e-13,-3370.45,13.3024], Tmin=(811.293,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.3871,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCOJ)"""),
)

species(
    label = 'CC(C[CH]O)O[O](955)',
    structure = SMILES('CC(C[CH]O)O[O]'),
    E0 = (-72.7944,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,3615,1277.5,1000,245.712,245.99],'cm^-1')),
        HinderedRotor(inertia=(0.00277853,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204472,'amu*angstrom^2'), symmetry=1, barrier=(8.77385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204748,'amu*angstrom^2'), symmetry=1, barrier=(8.77158,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.205721,'amu*angstrom^2'), symmetry=1, barrier=(8.77014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204347,'amu*angstrom^2'), symmetry=1, barrier=(8.77425,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.342282,0.0858527,-0.000120065,9.5876e-08,-3.08873e-11,-8628.58,28.8663], Tmin=(100,'K'), Tmax=(823.538,'K')), NASAPolynomial(coeffs=[9.9819,0.033591,-1.49647e-05,2.77262e-09,-1.88544e-13,-10031.8,-14.6476], Tmin=(823.538,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-72.7944,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCsJOH)"""),
)

species(
    label = 'OCHCH2CH2OOH(956)',
    structure = SMILES('O=CCCOO'),
    E0 = (-281.343,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,2782.5,750,1395,475,1775,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.391619,'amu*angstrom^2'), symmetry=1, barrier=(9.00408,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.391607,'amu*angstrom^2'), symmetry=1, barrier=(9.00382,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.391605,'amu*angstrom^2'), symmetry=1, barrier=(9.00376,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.391646,'amu*angstrom^2'), symmetry=1, barrier=(9.0047,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (90.0779,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1422,0.0721004,-0.000120046,1.11913e-07,-4.02134e-11,-33743.7,21.5569], Tmin=(100,'K'), Tmax=(851.72,'K')), NASAPolynomial(coeffs=[5.25929,0.0328802,-1.59532e-05,3.02545e-09,-2.06495e-13,-33723.8,6.58915], Tmin=(851.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-281.343,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), label="""OCHCH2CH2OOH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2(S)(24)',
    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 = 'ipropylooh(957)',
    structure = SMILES('CC(C)OO'),
    E0 = (-220.05,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.14762,'amu*angstrom^2'), symmetry=1, barrier=(10.4948,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147614,'amu*angstrom^2'), symmetry=1, barrier=(10.4951,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.1476,'amu*angstrom^2'), symmetry=1, barrier=(10.4948,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147576,'amu*angstrom^2'), symmetry=1, barrier=(10.495,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (76.0944,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.67829,0.0492833,-3.78189e-05,1.57221e-08,-2.73321e-12,-26381,18.7785], Tmin=(100,'K'), Tmax=(1330.81,'K')), NASAPolynomial(coeffs=[9.85766,0.0246986,-1.01086e-05,1.8406e-09,-1.2549e-13,-28558,-23.0198], Tmin=(1330.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-220.05,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), label="""ipropylooh""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'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=[3.5971,-0.00102425,2.83339e-06,-1.75827e-09,3.42593e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.91,'K')), NASAPolynomial(coeffs=[2.92791,0.00181937,-8.35341e-07,1.51276e-10,-9.88924e-15,-14292.7,6.51185], Tmin=(1669.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=COC(C)OO(958)',
    structure = SMILES('C=COC(C)OO'),
    E0 = (-314.233,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.155399,0.0700051,-3.71897e-05,-1.25338e-08,1.24804e-11,-37642,26.4042], Tmin=(100,'K'), Tmax=(973.037,'K')), NASAPolynomial(coeffs=[21.4459,0.0159313,-5.39348e-06,1.0085e-09,-7.55539e-14,-43368.7,-83.8645], Tmin=(973.037,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-314.233,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CC(C=CO)OO(959)',
    structure = SMILES('CC(C=CO)OO'),
    E0 = (-326.616,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,3615,1310,387.5,850,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.95833,'amu*angstrom^2'), symmetry=1, barrier=(22.0339,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.958174,'amu*angstrom^2'), symmetry=1, barrier=(22.0303,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.958868,'amu*angstrom^2'), symmetry=1, barrier=(22.0463,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.957711,'amu*angstrom^2'), symmetry=1, barrier=(22.0197,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.95907,'amu*angstrom^2'), symmetry=1, barrier=(22.0509,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.185015,0.068199,-3.00204e-05,-2.36959e-08,1.77703e-11,-39131.1,27.6589], Tmin=(100,'K'), Tmax=(946.153,'K')), NASAPolynomial(coeffs=[22.4885,0.0125671,-3.11266e-06,5.29501e-10,-4.13515e-14,-45082.1,-87.8525], Tmin=(946.153,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-326.616,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (-140.841,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-26.4126,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (35.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (12.237,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (43.4234,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (70.6224,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (28.9677,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (29.6006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (97.6859,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (43.6839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (43.3241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (70.9075,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-29.5319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (59.544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (14.1368,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-2.41383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-47.8211,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (137.578,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (18.4629,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-0.432999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-182.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['OH(5)', 'CC([O])CC=O(942)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe
Exact match found for rate rule [O_pri_rad;O_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C4H7OJ_13(943)', 'HO2(10)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 84 used for C_rad/H/NonDeC;O_rad/NonDe
Exact match found for rate rule [O_rad/NonDe;C_rad/H/NonDeC]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CC(CC=O)O[O](944)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH2CHO(35)', 'C[CH]OO(225)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.15e+08,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDe;C_pri_rad] for rate rule [C_rad/H/CsO;C_rad/H2/CO]
Euclidian distance = 2.2360679775
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['O=CC[CH]OO(945)', 'CH3(18)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(5.26832e+07,'m^3/(mol*s)'), n=-0.3275, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_rad/H/NonDe;C_methyl] + [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;C_methyl]
Euclidian distance = 2.0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', 'C[C](CC=O)OO(946)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.68468e+06,'m^3/(mol*s)'), n=-0.0135, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/NonDe;Y_rad] for rate rule [C_rad/NonDeCO;H_rad]
Euclidian distance = 2.2360679775
family: R_Recombination
Ea raised from -0.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['QOOH_3(384)', 'HCO(14)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 78 used for C_rad/H2/Cs;CO_pri_rad
Exact match found for rate rule [C_rad/H2/Cs;CO_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['H(3)', 'CC([CH]C=O)OO(947)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(3)', '[CH2]C(CC=O)OO(948)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)', 'CC(C[C]=O)OO(949)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.53107e+07,'m^3/(mol*s)'), n=-0.133333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad/NonDe;Y_rad] for rate rule [CO_rad/NonDe;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CC([CH]C[O])OO(950)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(4.48818e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C[C](CC[O])OO(951)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C[C](C[CH]O)OO(952)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(CC[O])OO(953)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.02844e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C(C[CH]O)OO(954)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CC(CC[O])O[O](299)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CC(C[CH]O)O[O](955)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['OCHCH2CH2OOH(956)', 'CH2(S)(24)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(873476,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C/H2/CsO]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['ipropylooh(957)', 'CO(12)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(548400,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for CO;C_pri/NonDeC
Exact match found for rate rule [CO;C_pri/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=COC(C)OO(958)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C
Exact match found for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CC(C=CO)OO(959)'],
    products = ['CC(CC=O)OO(849)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

network(
    label = '637',
    isomers = [
        'CC(CC=O)OO(849)',
    ],
    reactants = [
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '637',
    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,
)

