species(
    label = 'CC([O])C(C)([O])OO(8871)',
    structure = SMILES('CC([O])C(C)([O])OO'),
    E0 = (-167.556,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.133084,0.0864338,-8.43975e-05,4.18295e-08,-8.25038e-12,-19999.8,30.8247], Tmin=(100,'K'), Tmax=(1224,'K')), NASAPolynomial(coeffs=[18.0433,0.0270342,-1.1604e-05,2.18178e-09,-1.52413e-13,-24449.4,-60.5397], Tmin=(1224,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-167.556,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + 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 = 'CH3CHO(37)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'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=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", 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(C)([O])OO(10503)',
    structure = SMILES('CC(=O)C(C)([O])OO'),
    E0 = (-325.803,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([375,552.5,462.5,1710,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,960,1120,1280,1440,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (119.096,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.180961,0.0786195,-5.70175e-05,3.3948e-09,8.21685e-12,-39022.4,30.5964], Tmin=(100,'K'), Tmax=(956.17,'K')), NASAPolynomial(coeffs=[22.9283,0.0133407,-3.86284e-06,6.7365e-10,-5.01137e-14,-44876.9,-87.3614], Tmin=(956.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-325.803,'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-CsCsOsOs) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C=OCOJ)"""),
)

species(
    label = 'C[CH][O](176)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123965,'amu*angstrom^2'), symmetry=1, barrier=(2.85019,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65562,0.0114444,2.34936e-06,-4.83164e-09,1.17966e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.65,'K')), NASAPolynomial(coeffs=[6.06294,0.0136322,-6.35953e-06,1.18407e-09,-7.90642e-14,16985.9,-5.90233], Tmin=(1718.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)"""),
)

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 = 'CC([O])C(=O)OO(10504)',
    structure = SMILES('CC([O])C(=O)OO'),
    E0 = (-397.319,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1000,1200,1400,1600],'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=[1.3496,0.0433035,5.41249e-06,-4.45418e-08,2.15878e-11,-47677.5,28.0369], Tmin=(100,'K'), Tmax=(969.078,'K')), NASAPolynomial(coeffs=[17.2858,0.0136803,-4.69876e-06,9.13903e-10,-7.08425e-14,-52463.9,-57.1048], Tmin=(969.078,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-397.319,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)"""),
)

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 = '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 = '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 = 'CC(=O)C(C)[O](2473)',
    structure = SMILES('CC(=O)C(C)[O]'),
    E0 = (-184.342,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([375,552.5,462.5,1710,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,4000,4000],'cm^-1')),
        HinderedRotor(inertia=(0.677257,'amu*angstrom^2'), symmetry=1, barrier=(15.5715,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0383662,'amu*angstrom^2'), symmetry=1, barrier=(21.962,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.955038,'amu*angstrom^2'), symmetry=1, barrier=(21.9582,'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=[1.77703,0.0411623,-1.25115e-05,-9.861e-09,5.76983e-12,-22084.7,24.5586], Tmin=(100,'K'), Tmax=(1066.39,'K')), NASAPolynomial(coeffs=[10.5508,0.023626,-9.46978e-06,1.75655e-09,-1.23083e-13,-24830.1,-22.4325], Tmin=(1066.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.342,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C=OCOJ)"""),
)

species(
    label = 'C[C](O)C(C)([O])OO(10505)',
    structure = SMILES('C[C](O)C(C)([O])OO'),
    E0 = (-221.289,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.213463,0.096229,-0.000116556,7.45675e-08,-1.91332e-11,-26466.1,30.741], Tmin=(100,'K'), Tmax=(947.711,'K')), NASAPolynomial(coeffs=[15.0648,0.0317448,-1.44946e-05,2.77344e-09,-1.94691e-13,-29362.1,-42.1477], Tmin=(947.711,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-221.289,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOH) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'C[C]([O])C(C)(O)OO(10506)',
    structure = SMILES('C[C]([O])C(C)(O)OO'),
    E0 = (-222.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.48455,0.104699,-0.00011798,6.317e-08,-1.27804e-11,-26599.8,33.8296], Tmin=(100,'K'), Tmax=(1307.47,'K')), NASAPolynomial(coeffs=[27.2671,0.0101882,-2.03798e-06,2.20997e-10,-1.13674e-14,-33558.4,-110.448], Tmin=(1307.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-222.918,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = '[CH2]C(O)(OO)C(C)[O](10507)',
    structure = SMILES('[CH2]C(O)(OO)C(C)[O]'),
    E0 = (-185.584,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.87229,0.104142,-0.000112495,5.65448e-08,-1.05524e-11,-22087.7,37.803], Tmin=(100,'K'), Tmax=(1497.91,'K')), NASAPolynomial(coeffs=[29.3573,0.00605801,4.36316e-07,-2.63618e-10,2.15003e-14,-29795.6,-119.98], Tmin=(1497.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-185.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C(O)C(C)([O])OO(10508)',
    structure = SMILES('[CH2]C(O)C(C)([O])OO'),
    E0 = (-186.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.335533,0.0942639,-0.000105283,5.99196e-08,-1.34929e-11,-22252.9,32.3798], Tmin=(100,'K'), Tmax=(1081.98,'K')), NASAPolynomial(coeffs=[17.9451,0.0266805,-1.1587e-05,2.18757e-09,-1.53251e-13,-26208.7,-57.254], Tmin=(1081.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CJCO)"""),
)

species(
    label = 'CC([O])C(C)(O)O[O](10509)',
    structure = SMILES('CC([O])C(C)(O)O[O]'),
    E0 = (-247.541,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.48741,0.0971913,-0.000101893,5.06462e-08,-9.38673e-12,-29554.7,35.1846], Tmin=(100,'K'), Tmax=(1509.46,'K')), NASAPolynomial(coeffs=[26.6827,0.00887978,-5.58985e-07,-1.05117e-10,1.18986e-14,-36502.5,-107.163], Tmin=(1509.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-247.541,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C([O])(OO)C(C)O(10510)',
    structure = SMILES('[CH2]C([O])(OO)C(C)O'),
    E0 = (-183.954,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,3615,1277.5,1000,200,800,960,1120,1280,1440,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.287601,0.0922677,-0.000100394,5.55769e-08,-1.21732e-11,-21968.4,33.568], Tmin=(100,'K'), Tmax=(1111.31,'K')), NASAPolynomial(coeffs=[18.0525,0.0262548,-1.12925e-05,2.12522e-09,-1.4871e-13,-26044.7,-56.848], Tmin=(1111.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-183.954,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(CC(C)(O)OJ)"""),
)

species(
    label = '[CH2]C([O])C(C)(O)OO(10511)',
    structure = SMILES('[CH2]C([O])C(C)(O)OO'),
    E0 = (-187.957,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,3615,1277.5,1000,200,800,960,1120,1280,1440,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.86763,0.105584,-0.000115719,5.90559e-08,-1.12101e-11,-22374.7,36.4213], Tmin=(100,'K'), Tmax=(1462.61,'K')), NASAPolynomial(coeffs=[29.4876,0.00613297,3.253e-07,-2.41793e-10,2.01607e-14,-30081.4,-121.762], Tmin=(1462.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-187.957,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'CC(O)C(C)([O])O[O](10512)',
    structure = SMILES('CC(O)C(C)([O])O[O]'),
    E0 = (-245.912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0822507,0.0854765,-9.02792e-05,5.02232e-08,-1.12096e-11,-29434.6,31.0047], Tmin=(100,'K'), Tmax=(1084.39,'K')), NASAPolynomial(coeffs=[15.3627,0.0291114,-1.23114e-05,2.28994e-09,-1.58865e-13,-32748.7,-43.9528], Tmin=(1084.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-245.912,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CC(=O)C(C)(O)OO(10513)',
    structure = SMILES('CC(=O)C(C)(O)OO'),
    E0 = (-569.536,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.397352,0.0812522,-5.21786e-05,-6.1199e-09,1.23832e-11,-68327,30.5928], Tmin=(100,'K'), Tmax=(953.666,'K')), NASAPolynomial(coeffs=[24.5841,0.0134499,-3.69681e-06,6.47771e-10,-4.95295e-14,-74773.3,-97.5596], Tmin=(953.666,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-569.536,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'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-(Cds-O2d)HHH) + group(Cds-OdCsCs)"""),
)

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 = 'CC([O])C([O])OO(10514)',
    structure = SMILES('CC([O])C([O])OO'),
    E0 = (-125.482,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,331.633,331.659,1870.87],'cm^-1')),
        HinderedRotor(inertia=(0.0852746,'amu*angstrom^2'), symmetry=1, barrier=(6.65686,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0853087,'amu*angstrom^2'), symmetry=1, barrier=(6.65722,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.361915,'amu*angstrom^2'), symmetry=1, barrier=(28.2433,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.53285,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'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=[1.37081,0.066442,-6.77409e-05,2.13003e-08,1.18962e-11,-15005.7,26.53], Tmin=(100,'K'), Tmax=(538.021,'K')), NASAPolynomial(coeffs=[7.1876,0.0358997,-1.80067e-05,3.56044e-09,-2.53144e-13,-15815.4,0.364216], Tmin=(538.021,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-125.482,'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-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CC(C)OJ)"""),
)

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'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4656.82,'J/mol'), sigma=(7.48464,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=727.38 K, Pc=25.2 bar (from Joback method)"""),
    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 = '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 = 'CC([O])C1(C)OO1(10515)',
    structure = SMILES('CC([O])C1(C)OO1'),
    E0 = (-76.8401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.544706,0.0473512,4.8635e-05,-1.26063e-07,6.08288e-11,-9090.37,23.911], Tmin=(100,'K'), Tmax=(900.999,'K')), NASAPolynomial(coeffs=[29.7088,-0.00535341,8.57056e-06,-1.85116e-09,1.24057e-13,-17461.8,-131.041], Tmin=(900.999,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-76.8401,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(dioxirane) + radical(CC(C)OJ)"""),
)

species(
    label = 'CC1OOC1(C)[O](10516)',
    structure = SMILES('CC1OOC1(C)[O]'),
    E0 = (-68.7343,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04126,0.0553065,-2.69624e-05,-3.67228e-09,4.92222e-12,-8151.96,19.9061], Tmin=(100,'K'), Tmax=(1068.57,'K')), NASAPolynomial(coeffs=[13.9991,0.0250987,-1.02437e-05,1.92205e-09,-1.35796e-13,-11965.9,-48.3555], Tmin=(1068.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-68.7343,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CC1OOC1(C)OO(8875)',
    structure = SMILES('CC1OOC1(C)OO'),
    E0 = (-229.22,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (120.104,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.198711,0.0743526,-2.89244e-05,-2.93344e-08,2.00938e-11,-27401.3,23.8456], Tmin=(100,'K'), Tmax=(958.207,'K')), NASAPolynomial(coeffs=[24.229,0.0156095,-4.6387e-06,8.51476e-10,-6.58194e-14,-34067.2,-103.317], Tmin=(958.207,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-229.22,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'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-CsCsOsH) + group(Cs-CsHHH) + 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](OO)C(C)[O](10517)',
    structure = SMILES('C[C](OO)C(C)[O]'),
    E0 = (-0.47995,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,360,370,350,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,357.171,2417.44],'cm^-1')),
        HinderedRotor(inertia=(0.113685,'amu*angstrom^2'), symmetry=1, barrier=(10.2907,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.113671,'amu*angstrom^2'), symmetry=1, barrier=(10.2906,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.468641,'amu*angstrom^2'), symmetry=1, barrier=(42.4213,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.113653,'amu*angstrom^2'), symmetry=1, barrier=(10.2906,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.468595,'amu*angstrom^2'), symmetry=1, barrier=(42.4212,'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=[0.872928,0.0741123,-8.08433e-05,5.25265e-08,-1.45971e-11,50.2289,26.4271], Tmin=(100,'K'), Tmax=(854.352,'K')), NASAPolynomial(coeffs=[8.51766,0.0383189,-1.79976e-05,3.4848e-09,-2.45994e-13,-1255.98,-9.25058], Tmin=(854.352,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-0.47995,'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-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOOH)"""),
)

species(
    label = 'C[CH]C(C)([O])OO(10518)',
    structure = SMILES('C[CH]C(C)([O])OO'),
    E0 = (-25.0313,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,960,1120,1280,1440,1600],'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 = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.545673,0.0738501,-6.81457e-05,3.26181e-08,-6.32314e-12,-2884.49,28.5267], Tmin=(100,'K'), Tmax=(1229.48,'K')), NASAPolynomial(coeffs=[14.6239,0.028048,-1.22659e-05,2.3182e-09,-1.62022e-13,-6346.27,-42.3011], Tmin=(1229.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-25.0313,'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-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCOOH) + 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 = (-167.556,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-42.569,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-162.103,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-167.556,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-77.0243,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-102.716,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-86.9401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-1.88555,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-92.2752,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-28.8779,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-28.8779,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-61.9145,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-100.274,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-104.277,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-108.773,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (203.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-104.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (294.38,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (284.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-45.0866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-36.8737,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-159.272,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (242.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (217.973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['CH3C(O)OOH(67)', 'CH3CHO(37)'],
    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(C)([O])OO(10503)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(0.0366254,'m^3/(mol*s)'), n=1.743, Ea=(71.4418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsCs_O;YJ] for rate rule [CO-CsCs_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CH3C(O)OOH(67)', 'C[CH][O](176)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['CH3(17)', 'CC([O])C(=O)OO(10504)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.16e+10,'cm^3/(mol*s)'), n=0, Ea=(93.5755,'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 90.4 to 93.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3CHO(37)', 'C[C]([O])OO(5646)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', 'CC([O])(C=O)OO(5678)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-CsH_O;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['HO2(10)', 'CC(=O)C(C)[O](2473)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['C[C](O)C(C)([O])OO(10505)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.56178e+08,'s^-1'), n=1.25272, Ea=(165.67,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cs2] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['C[C]([O])C(C)(O)OO(10506)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(111914,'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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['[CH2]C(O)(OO)C(C)[O](10507)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['[CH2]C(O)C(C)([O])OO(10508)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['CC([O])C(C)(O)O[O](10509)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]C([O])(OO)C(C)O(10510)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['[CH2]C([O])C(C)(O)OO(10511)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['CC(O)C(C)([O])O[O](10512)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['C[CH][O](176)', 'C[C]([O])OO(5646)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['CC(=O)C(C)(O)OO(10513)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(S)(23)', 'CC([O])C([O])OO(10514)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['CH2(S)(23)', 'CC([O])(C[O])OO(5257)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(143764,'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
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['OH(5)', 'CC([O])C1(C)OO1(10515)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['OH(5)', 'CC1OOC1(C)[O](10516)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(130.682,'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 = 'reaction22',
    reactants = ['CC([O])C(C)([O])OO(8871)'],
    products = ['CC1OOC1(C)OO(8875)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['O(4)', 'C[C](OO)C(C)[O](10517)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['O(4)', 'C[CH]C(C)([O])OO(10518)'],
    products = ['CC([O])C(C)([O])OO(8871)'],
    transitionState = 'TS24',
    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/H/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '1819',
    isomers = [
        'CC([O])C(C)([O])OO(8871)',
    ],
    reactants = [
        ('CH3C(O)OOH(67)', 'CH3CHO(37)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1819',
    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,
)

