species(
    label = 'CC([O])(C[O])OO(5257)',
    structure = SMILES('CC([O])(C[O])OO'),
    E0 = (-135.788,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00234,0.0714502,-8.59795e-05,5.9542e-08,-1.72811e-11,-16228.5,25.9189], Tmin=(100,'K'), Tmax=(826.361,'K')), NASAPolynomial(coeffs=[8.95761,0.0329446,-1.6088e-05,3.15967e-09,-2.24481e-13,-17543.3,-10.9438], Tmin=(826.361,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-135.788,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CH3C(O)OOH(67)',
    structure = SMILES('CC(=O)OO'),
    E0 = (-367.861,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,367.717,367.721,367.767,1420.36],'cm^-1')),
        HinderedRotor(inertia=(0.00493127,'amu*angstrom^2'), symmetry=1, barrier=(7.05973,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00124622,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.712235,'amu*angstrom^2'), symmetry=1, barrier=(68.3461,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (76.0514,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3635.24,'J/mol'), sigma=(5.76225,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=567.82 K, Pc=43.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43748,0.0339384,-2.25467e-05,5.77205e-09,1.28452e-13,-44070.1,19.8194], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.64132,0.0217231,-1.11238e-05,2.75682e-09,-2.67754e-13,-45140.9,-1.61172], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(298,'K'), Tmax=(3000,'K'), E0=(-367.861,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), label="""CH3C(O)OOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2O(15)',
    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: Klippenstein_Glarborg2016"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC([O])(C=O)OO(5678)',
    structure = SMILES('CC([O])(C=O)OO'),
    E0 = (-270.932,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.069,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.551079,0.0624231,-3.72895e-05,-1.22107e-08,1.35225e-11,-32449.1,26.3777], Tmin=(100,'K'), Tmax=(936.963,'K')), NASAPolynomial(coeffs=[21.7548,0.00566095,-4.63377e-07,4.10332e-11,-6.89094e-15,-37904.4,-82.4452], Tmin=(936.963,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-270.932,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ)"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[O]CC(=O)OO(5679)',
    structure = SMILES('[O]CC(=O)OO'),
    E0 = (-347.274,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,180,311.839,696.028,696.032,696.033,696.034],'cm^-1')),
        HinderedRotor(inertia=(0.081393,'amu*angstrom^2'), symmetry=1, barrier=(27.9809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.249442,'amu*angstrom^2'), symmetry=1, barrier=(85.7547,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.249451,'amu*angstrom^2'), symmetry=1, barrier=(85.7551,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (91.0428,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.88568,0.0363978,-8.04688e-06,-2.14637e-08,1.21779e-11,-41682.2,21.935], Tmin=(100,'K'), Tmax=(970.822,'K')), NASAPolynomial(coeffs=[14.2545,0.00936278,-3.24544e-06,6.26503e-10,-4.81817e-14,-45211.4,-43.1786], Tmin=(970.822,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-347.274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)"""),
)

species(
    label = '[CH2][O](167)',
    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: Klippenstein_Glarborg2016 + radical(H3COJ) + radical(CsJOH)"""),
)

species(
    label = 'C[C]([O])OO(5646)',
    structure = SMILES('C[C]([O])OO'),
    E0 = (45.6545,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.204777,'amu*angstrom^2'), symmetry=1, barrier=(4.70822,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.203884,'amu*angstrom^2'), symmetry=1, barrier=(4.68769,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0414863,'amu*angstrom^2'), symmetry=1, barrier=(47.3212,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (76.0514,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16949,0.0456319,-6.91049e-05,6.57388e-08,-2.5341e-11,5551.65,19.8558], Tmin=(100,'K'), Tmax=(783.975,'K')), NASAPolynomial(coeffs=[4.05265,0.0263061,-1.35357e-05,2.67394e-09,-1.88616e-13,5555,13.1335], Tmin=(783.975,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.6545,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'HO2(10)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'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=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'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 = 'CH3COCH2O(2228)',
    structure = SMILES('CC(=O)C[O]'),
    E0 = (-147.861,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,180,603.101],'cm^-1')),
        HinderedRotor(inertia=(0.0193962,'amu*angstrom^2'), symmetry=1, barrier=(13.5337,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.019511,'amu*angstrom^2'), symmetry=1, barrier=(13.525,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.34419,0.0284803,2.09195e-06,-2.15819e-08,9.66851e-12,-17717,17.6523], Tmin=(100,'K'), Tmax=(1024.44,'K')), NASAPolynomial(coeffs=[10.0095,0.0165278,-6.72995e-06,1.28902e-09,-9.31498e-14,-20230.9,-24.1178], Tmin=(1024.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-147.861,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""CH3COCH2O""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CC([O])([CH]O)OO(5680)',
    structure = SMILES('CC([O])([CH]O)OO'),
    E0 = (-181.196,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.319659,0.0836612,-0.000107992,7.15381e-08,-1.87298e-11,-21662.6,27.0497], Tmin=(100,'K'), Tmax=(935.322,'K')), NASAPolynomial(coeffs=[14.5474,0.0228144,-1.04095e-05,1.98443e-09,-1.38831e-13,-24324.1,-40.6397], Tmin=(935.322,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-181.196,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CCsJOH)"""),
)

species(
    label = '[CH2]C(O)(C[O])OO(5681)',
    structure = SMILES('[CH2]C(O)(C[O])OO'),
    E0 = (-153.816,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0596476,0.0815892,-8.93437e-05,4.42181e-08,-7.47672e-12,-18346.8,30.4376], Tmin=(100,'K'), Tmax=(987.852,'K')), NASAPolynomial(coeffs=[20.7183,0.0113242,-3.70899e-06,6.3822e-10,-4.44299e-14,-23128.6,-72.9749], Tmin=(987.852,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-153.816,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CJCOOH)"""),
)

species(
    label = 'CC(O)([CH][O])OO(5682)',
    structure = SMILES('CC(O)([CH][O])OO'),
    E0 = (-187.481,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.231095,0.0872144,-0.000105938,6.19113e-08,-1.38501e-11,-22391.3,28.6075], Tmin=(100,'K'), Tmax=(1108.5,'K')), NASAPolynomial(coeffs=[20.608,0.0120165,-4.18065e-06,7.12702e-10,-4.78304e-14,-27011.3,-74.0753], Tmin=(1108.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-187.481,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'CC(O)(C[O])O[O](5683)',
    structure = SMILES('CC(O)(C[O])O[O]'),
    E0 = (-215.774,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.300294,0.0749242,-7.97012e-05,3.94969e-08,-6.78205e-12,-25812.7,27.9092], Tmin=(100,'K'), Tmax=(980.827,'K')), NASAPolynomial(coeffs=[18.1531,0.0139686,-4.60543e-06,7.73942e-10,-5.2177e-14,-29884.8,-60.781], Tmin=(980.827,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-215.774,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C([O])(CO)OO(5684)',
    structure = SMILES('[CH2]C([O])(CO)OO'),
    E0 = (-147.531,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,3615,1277.5,1000,200,800,960,1120,1280,1440,1600],'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 = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.458263,0.0784681,-9.30836e-05,5.62022e-08,-1.34038e-11,-17616.7,28.9943], Tmin=(100,'K'), Tmax=(1024.16,'K')), NASAPolynomial(coeffs=[15.0666,0.0214145,-9.52403e-06,1.81116e-09,-1.27169e-13,-20609,-41.8316], Tmin=(1024.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-147.531,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CC([O])(CO)O[O](5685)',
    structure = SMILES('CC([O])(CO)O[O]'),
    E0 = (-209.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.797398,0.0720318,-8.41703e-05,5.23461e-08,-1.3052e-11,-25081.7,26.5417], Tmin=(100,'K'), Tmax=(975.362,'K')), NASAPolynomial(coeffs=[12.4874,0.0240907,-1.04423e-05,1.95266e-09,-1.35435e-13,-27362.1,-29.5643], Tmin=(975.362,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-209.489,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CC(O)(C=O)OO(5686)',
    structure = SMILES('CC(O)(C=O)OO'),
    E0 = (-514.665,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.332829,0.0650783,-3.2531e-05,-2.16193e-08,1.76431e-11,-61753.6,26.3807], Tmin=(100,'K'), Tmax=(937.581,'K')), NASAPolynomial(coeffs=[23.4185,0.00575677,-2.89586e-07,1.33167e-11,-6.15392e-15,-67804.1,-92.6874], Tmin=(937.581,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-514.665,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-OdCsH)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[O]CC([O])OO(5687)',
    structure = SMILES('[O]CC([O])OO'),
    E0 = (-93.7142,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,180,850.124,852.297],'cm^-1')),
        HinderedRotor(inertia=(0.159158,'amu*angstrom^2'), symmetry=1, barrier=(3.65936,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161609,'amu*angstrom^2'), symmetry=1, barrier=(3.71571,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159494,'amu*angstrom^2'), symmetry=1, barrier=(3.66707,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.0508,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.72841,0.0623966,-0.000118169,1.24409e-07,-4.87943e-11,-11201.5,24.3133], Tmin=(100,'K'), Tmax=(838.922,'K')), NASAPolynomial(coeffs=[0.790343,0.0371006,-1.9713e-05,3.87094e-09,-2.69129e-13,-9996.55,34.9176], Tmin=(838.922,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.7142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)"""),
)

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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'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 = 'CC1(C[O])OO1(5688)',
    structure = SMILES('CC1(C[O])OO1'),
    E0 = (-45.0726,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (89.07,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45059,0.0352919,3.59417e-05,-9.29814e-08,4.4942e-11,-5309.6,19.8128], Tmin=(100,'K'), Tmax=(897.863,'K')), NASAPolynomial(coeffs=[22.5616,-0.0027814,6.03149e-06,-1.33637e-09,9.06412e-14,-11356.9,-92.3262], Tmin=(897.863,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-45.0726,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(dioxirane) + radical(CCOJ)"""),
)

species(
    label = 'CC1([O])COO1(5689)',
    structure = SMILES('CC1([O])COO1'),
    E0 = (-32.3111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (89.07,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.77508,0.0416822,-2.03872e-05,-1.98732e-09,3.21956e-12,-3799.89,16.0662], Tmin=(100,'K'), Tmax=(1090.51,'K')), NASAPolynomial(coeffs=[11.3268,0.0197208,-8.16313e-06,1.53382e-09,-1.08074e-13,-6660.54,-34.4073], Tmin=(1090.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.3111,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CC1(COO1)OO(5261)',
    structure = SMILES('CC1(COO1)OO'),
    E0 = (-192.796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.077,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.532005,0.0607655,-2.24784e-05,-2.74915e-08,1.83322e-11,-23049.1,20.0167], Tmin=(100,'K'), Tmax=(950.946,'K')), NASAPolynomial(coeffs=[21.561,0.0102213,-2.551e-06,4.61375e-10,-3.79309e-14,-28762.7,-89.3913], Tmin=(950.946,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-192.796,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane)"""),
)

species(
    label = 'O(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 = 'C[C](C[O])OO(5690)',
    structure = SMILES('C[C](C[O])OO'),
    E0 = (31.2876,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,360,370,350,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2136.13,2136.28],'cm^-1')),
        HinderedRotor(inertia=(0.325981,'amu*angstrom^2'), symmetry=1, barrier=(7.49495,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.20057,'amu*angstrom^2'), symmetry=1, barrier=(50.5954,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.326136,'amu*angstrom^2'), symmetry=1, barrier=(7.49852,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.19681,'amu*angstrom^2'), symmetry=1, barrier=(50.5091,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (90.0779,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.46172,0.0661214,-0.000109422,1.0884e-07,-4.1701e-11,3844.44,23.4456], Tmin=(100,'K'), Tmax=(835.711,'K')), NASAPolynomial(coeffs=[2.13001,0.0395362,-1.97287e-05,3.804e-09,-2.62889e-13,4549.42,25.2275], Tmin=(835.711,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.2876,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C(C)([O])OO(5691)',
    structure = SMILES('[CH2]C(C)([O])OO'),
    E0 = (12.2965,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (90.0779,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.878566,0.0623446,-6.03854e-05,2.91582e-08,-5.52886e-12,1596.6,24.7793], Tmin=(100,'K'), Tmax=(1283.32,'K')), NASAPolynomial(coeffs=[15.6496,0.0163047,-6.57188e-06,1.20281e-09,-8.29572e-14,-2194.58,-50.1668], Tmin=(1283.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(12.2965,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (-135.788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-41.6927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-135.788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-126.8,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-14.5179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-50.4583,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-46.7946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (2.88965,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-60.5077,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-30.1469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-63.8509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-77.0057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (238.558,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-72.3882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (326.148,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-13.319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-0.406212,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-127.504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (274.292,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (255.301,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['CH3C(O)OOH(67)', 'CH2O(15)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', 'CC([O])(C=O)OO(5678)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2782 used for CO-CsH_O;HJ
Exact match found for rate rule [CO-CsH_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CH3(17)', '[O]CC(=O)OO(5679)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.16e+10,'cm^3/(mol*s)'), n=0, Ea=(75.2983,'kJ/mol'), T0=(1,'K'), Tmin=(413,'K'), Tmax=(563,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 71.2 to 75.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH3C(O)OOH(67)', '[CH2][O](167)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(31600,'m^3/(mol*s)'), n=0, Ea=(48.1578,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH2O(15)', 'C[C]([O])OO(5646)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(225.36,'m^3/(mol*s)'), n=0.996465, Ea=(58.8821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-HH_O;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['HO2(10)', 'CH3COCH2O(2228)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 2767 used for CO-CsCs_O;OJ-O2s
Exact match found for rate rule [CO-CsCs_O;OJ-O2s]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['CC([O])([CH]O)OO(5680)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(153000,'s^-1'), n=2.26, Ea=(88.9937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 325 used for R2H_S;O_rad_out;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R2H_S;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['[CH2]C(O)(C[O])OO(5681)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['CC(O)([CH][O])OO(5682)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(223829,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['CC(O)(C[O])O[O](5683)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(94.0113,'s^-1'), n=2.81534, Ea=(105.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C([O])(CO)OO(5684)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['CC([O])(CO)O[O](5685)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.37227e+06,'s^-1'), n=1.56745, Ea=(58.7826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;O_rad_out;XH_out] for rate rule [R5H_SSSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2][O](167)', 'C[C]([O])OO(5646)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['CC(O)(C=O)OO(5686)'],
    transitionState = 'TS14',
    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;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2(S)(23)', '[O]CC([O])OO(5687)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['OH(5)', 'CC1(C[O])OO1(5688)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.8375e+15,'s^-1'), n=-0.6875, Ea=(122.469,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['OH(5)', 'CC1([O])COO1(5689)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(135.382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO_SS;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CC([O])(C[O])OO(5257)'],
    products = ['CC1(COO1)OO(5261)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['O(4)', 'C[C](C[O])OO(5690)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2085.55,'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/NDMustO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['O(4)', '[CH2]C(C)([O])OO(5691)'],
    products = ['CC([O])(C[O])OO(5257)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2085.55,'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/Cs;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '1243',
    isomers = [
        'CC([O])(C[O])OO(5257)',
    ],
    reactants = [
        ('CH3C(O)OOH(67)', 'CH2O(15)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1243',
    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,
)

