species(
    label = '[CH]=CC([O])CC(C)OO(13237)',
    structure = SMILES('[CH]=CC([O])CC(C)OO'),
    E0 = (139.603,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.509284,0.0967195,-8.99254e-05,4.32577e-08,-8.42051e-12,16954.6,37.3527], Tmin=(100,'K'), Tmax=(1224.9,'K')), NASAPolynomial(coeffs=[17.9652,0.0363894,-1.60455e-05,3.04736e-09,-2.13612e-13,12428.8,-55.5236], Tmin=(1224.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(139.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CC(C)OJ)"""),
)

species(
    label = 'C2H2(32)',
    structure = SMILES('C#C'),
    E0 = (217.784,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,584.389,584.389,2772.01],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(217.784,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(87.302,'J/(mol*K)'), label="""C2H2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC(CC=O)OO(1957)',
    structure = SMILES('CC(CC=O)OO'),
    E0 = (-328.069,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,298.673],'cm^-1')),
        HinderedRotor(inertia=(0.823329,'amu*angstrom^2'), symmetry=1, barrier=(52.1188,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117775,'amu*angstrom^2'), symmetry=1, barrier=(7.4555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117775,'amu*angstrom^2'), symmetry=1, barrier=(7.4555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117775,'amu*angstrom^2'), symmetry=1, barrier=(7.4555,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.30797,'amu*angstrom^2'), symmetry=1, barrier=(19.4953,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4012.74,'J/mol'), sigma=(6.59519,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=626.78 K, Pc=31.74 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.12288,0.0686448,-6.76785e-05,3.99947e-08,-1.03499e-11,-39358.5,25.1029], Tmin=(100,'K'), Tmax=(901.384,'K')), NASAPolynomial(coeffs=[7.78792,0.0390689,-1.8463e-05,3.59608e-09,-2.5506e-13,-40560.1,-6.36034], Tmin=(901.384,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-328.069,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)"""),
)

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

species(
    label = '[CH]=CC(=O)CC(C)OO(14873)',
    structure = SMILES('[CH]=CC(=O)CC(C)OO'),
    E0 = (-29.5601,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,1380,1390,370,380,2900,435,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (129.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.585262,0.089466,-6.76747e-05,-3.97716e-08,7.52585e-11,-3446.91,30.9716], Tmin=(100,'K'), Tmax=(486.266,'K')), NASAPolynomial(coeffs=[8.1123,0.0517227,-2.58163e-05,5.07492e-09,-3.58708e-13,-4464.74,-2.85375], Tmin=(486.266,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.5601,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C#CC([O])CC(C)OO(16184)',
    structure = SMILES('C#CC([O])CC(C)OO'),
    E0 = (58.4564,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (129.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.632677,0.0981252,-9.95763e-05,5.26439e-08,-1.11071e-11,7200.72,35.0087], Tmin=(100,'K'), Tmax=(1148.39,'K')), NASAPolynomial(coeffs=[18.4012,0.0318274,-1.29792e-05,2.37205e-09,-1.63075e-13,2829.09,-59.452], Tmin=(1148.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(58.4564,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)OJ)"""),
)

species(
    label = 'QOOH_3(717)',
    structure = SMILES('[CH2]C(C)OO'),
    E0 = (-3.51052,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.12709,'amu*angstrom^2'), symmetry=1, barrier=(2.92205,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.459863,'amu*angstrom^2'), symmetry=1, barrier=(10.5731,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0316137,'amu*angstrom^2'), symmetry=1, barrier=(10.5524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.458399,'amu*angstrom^2'), symmetry=1, barrier=(10.5395,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.0865,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76764,0.0506124,-4.8608e-05,2.65252e-08,-6.07406e-12,-343.083,20.4945], Tmin=(100,'K'), Tmax=(1033.77,'K')), NASAPolynomial(coeffs=[8.54815,0.0243767,-1.05406e-05,1.97623e-09,-1.37392e-13,-1745,-12.4429], Tmin=(1033.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.51052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), label="""QOOH_3""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CHCHCHO(723)',
    structure = SMILES('[CH]=CC=O'),
    E0 = (171.79,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,688.575,691.322,692.403,693.509,695.331],'cm^-1')),
        HinderedRotor(inertia=(0.0100227,'amu*angstrom^2'), symmetry=1, barrier=(3.38495,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.95468,0.0145151,1.89382e-05,-3.59857e-08,1.47962e-11,20706.8,12.171], Tmin=(100,'K'), Tmax=(981.049,'K')), NASAPolynomial(coeffs=[9.63601,0.00810119,-3.09994e-06,6.30252e-10,-4.9152e-14,18393.6,-25.043], Tmin=(981.049,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(171.79,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CHCHCHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C2H2(T)(175)',
    structure = SMILES('[CH]=[CH]'),
    E0 = (590.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([597.295,1198.22,1198.22,1198.22,2685.93,3758.47],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88057,-0.000843296,2.04089e-05,-2.51937e-08,9.47543e-12,71059.3,4.72119], Tmin=(100,'K'), Tmax=(935.375,'K')), NASAPolynomial(coeffs=[4.92145,0.00358266,-9.24397e-07,1.57263e-10,-1.19532e-14,70476.2,-2.30676], Tmin=(935.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(590.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""C2H2(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CC(C[CH][O])OO(1991)',
    structure = SMILES('CC(C[CH][O])OO'),
    E0 = (0.906094,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.425355,0.0869199,-0.000128702,1.13585e-07,-4.04161e-11,229.684,28.6673], Tmin=(100,'K'), Tmax=(810.143,'K')), NASAPolynomial(coeffs=[6.88219,0.0416621,-2.01367e-05,3.86374e-09,-2.67722e-13,-377.494,1.58579], Tmin=(810.143,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.906094,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = '[CH]=C[C](O)CC(C)OO(16185)',
    structure = SMILES('[CH]C=C(O)CC(C)OO'),
    E0 = (-21.1672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21478,0.105707,-9.77177e-05,4.65854e-08,-8.86487e-12,-2350.57,37.1352], Tmin=(100,'K'), Tmax=(1267.73,'K')), NASAPolynomial(coeffs=[21.2462,0.0348371,-1.38643e-05,2.48929e-09,-1.69062e-13,-8045.51,-76.5547], Tmin=(1267.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-21.1672,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=[C]C([O])CC(C)OO(15238)',
    structure = SMILES('C=[C]C([O])CC(C)OO'),
    E0 = (130.348,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1200,1600],'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 = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.297568,0.0957459,-9.07793e-05,4.56568e-08,-9.43326e-12,15831,36.6667], Tmin=(100,'K'), Tmax=(1147.23,'K')), NASAPolynomial(coeffs=[15.6145,0.0402652,-1.82375e-05,3.50152e-09,-2.46827e-13,12180.1,-42.2852], Tmin=(1147.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.348,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CC(O)[CH]C(C)OO(16186)',
    structure = SMILES('[CH]=CC(O)[CH]C(C)OO'),
    E0 = (109.657,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3615,1277.5,1000,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3615,1310,387.5,850,1000,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.476996,0.100642,-0.000104071,5.72403e-08,-1.28277e-11,13348.1,39.7416], Tmin=(100,'K'), Tmax=(1069.19,'K')), NASAPolynomial(coeffs=[15.9729,0.0391006,-1.77335e-05,3.40708e-09,-2.40399e-13,9830.5,-40.7203], Tmin=(1069.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(109.657,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCJCOOH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=[C]C(O)CC(C)OO(16187)',
    structure = SMILES('[CH]=[C]C(O)CC(C)OO'),
    E0 = (147.084,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1685,370,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.504995,0.1028,-0.00011126,6.48937e-08,-1.54604e-11,17849.3,38.0153], Tmin=(100,'K'), Tmax=(1008.08,'K')), NASAPolynomial(coeffs=[15.203,0.0404733,-1.85221e-05,3.56567e-09,-2.51646e-13,14682.2,-37.8934], Tmin=(1008.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(147.084,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = 'C=C[C]([O])CC(C)OO(16188)',
    structure = SMILES('[CH2]C=C([O])CC(C)OO'),
    E0 = (-102.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.73162,0.0979612,-9.24887e-05,4.52054e-08,-8.83588e-12,-12158.2,36.0725], Tmin=(100,'K'), Tmax=(1233.21,'K')), NASAPolynomial(coeffs=[19.3162,0.0329356,-1.33966e-05,2.44917e-09,-1.68333e-13,-17102.9,-64.8493], Tmin=(1233.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-102.548,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=CC(O)C[C](C)OO(16189)',
    structure = SMILES('[CH]=CC(O)C[C](C)OO'),
    E0 = (96.1409,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.284353,0.100023,-0.000108625,6.6002e-08,-1.66992e-11,11712.5,37.0501], Tmin=(100,'K'), Tmax=(943.506,'K')), NASAPolynomial(coeffs=[12.7225,0.0448816,-2.09623e-05,4.06188e-09,-2.87309e-13,9258.03,-24.9443], Tmin=(943.506,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.1409,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C2CsJOOH) + radical(Cds_P)"""),
)

species(
    label = 'C=CC([O])[CH]C(C)OO(16190)',
    structure = SMILES('C=CC([O])[CH]C(C)OO'),
    E0 = (92.9213,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.333159,0.0943139,-8.59971e-05,4.09126e-08,-7.94562e-12,11332.6,38.6224], Tmin=(100,'K'), Tmax=(1219.63,'K')), NASAPolynomial(coeffs=[16.7387,0.038323,-1.71344e-05,3.27099e-09,-2.29762e-13,7168.35,-47.1291], Tmin=(1219.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(92.9213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]=CC(O)CC([CH2])OO(16191)',
    structure = SMILES('[CH]=CC(O)CC([CH2])OO'),
    E0 = (123.204,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.678905,0.1027,-0.00010631,5.73739e-08,-1.24587e-11,14986.8,40.1525], Tmin=(100,'K'), Tmax=(1109.7,'K')), NASAPolynomial(coeffs=[17.8925,0.0357575,-1.58224e-05,3.01232e-09,-2.11733e-13,10865.1,-51.3767], Tmin=(1109.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(123.204,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCOOH) + radical(Cds_P)"""),
)

species(
    label = 'C=CC([O])C[C](C)OO(16192)',
    structure = SMILES('C=CC([O])C[C](C)OO'),
    E0 = (79.4055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00122249,0.0920736,-8.51458e-05,4.30635e-08,-9.1694e-12,9690.82,35.4197], Tmin=(100,'K'), Tmax=(1098.24,'K')), NASAPolynomial(coeffs=[12.924,0.0450057,-2.08586e-05,4.03853e-09,-2.8575e-13,6852.4,-28.136], Tmin=(1098.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.4055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C2CsJOOH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH]=CC(O)CC(C)O[O](16193)',
    structure = SMILES('[CH]=CC(O)CC(C)O[O]'),
    E0 = (61.2465,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.313289,0.0959511,-9.63135e-05,5.21407e-08,-1.15354e-11,7520.72,37.605], Tmin=(100,'K'), Tmax=(1081.92,'K')), NASAPolynomial(coeffs=[15.1874,0.0386426,-1.6859e-05,3.18138e-09,-2.2226e-13,4166.65,-38.3972], Tmin=(1081.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.2465,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C(CC([O])C=C)OO(16194)',
    structure = SMILES('[CH2]C(CC([O])C=C)OO'),
    E0 = (106.469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.58265,0.0968784,-8.97719e-05,4.27477e-08,-8.19501e-12,12973.4,39.2079], Tmin=(100,'K'), Tmax=(1247.23,'K')), NASAPolynomial(coeffs=[18.7631,0.0348338,-1.51524e-05,2.86182e-09,-2.00046e-13,8147.75,-58.3982], Tmin=(1247.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.469,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CJCOOH)"""),
)

species(
    label = 'C=CC([O])CC(C)O[O](16195)',
    structure = SMILES('C=CC([O])CC(C)O[O]'),
    E0 = (44.5111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.191854,0.0898647,-7.89833e-05,3.66482e-08,-6.96022e-12,5506.2,36.5677], Tmin=(100,'K'), Tmax=(1245.09,'K')), NASAPolynomial(coeffs=[16.0299,0.0377509,-1.62007e-05,3.03252e-09,-2.10637e-13,1466.64,-45.2491], Tmin=(1245.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(44.5111,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=CC(=O)CC(C)OO(16196)',
    structure = SMILES('C=CC(=O)CC(C)OO'),
    E0 = (-276.656,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.362993,0.0914156,-8.46427e-05,2.42768e-08,1.46596e-11,-33154.1,31.2653], Tmin=(100,'K'), Tmax=(541.682,'K')), NASAPolynomial(coeffs=[7.24278,0.0557049,-2.75478e-05,5.44467e-09,-3.88157e-13,-34120.8,0.248293], Tmin=(541.682,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-276.656,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH)"""),
)

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 = '[CH]=CC([O])CCOO(16197)',
    structure = SMILES('[CH]=CC([O])CCOO'),
    E0 = (176.026,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.288026,0.0823205,-8.05838e-05,4.13875e-08,-8.65997e-12,21304.1,32.5944], Tmin=(100,'K'), Tmax=(1139.54,'K')), NASAPolynomial(coeffs=[14.5542,0.0322432,-1.46656e-05,2.82309e-09,-1.99394e-13,18052.8,-38.0952], Tmin=(1139.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.026,'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-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CC(C)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 = '[CH]=CC1CC(C)OO1(16198)',
    structure = SMILES('[CH]=CC1CC(C)OO1'),
    E0 = (153.495,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (113.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.856144,0.0478829,4.22065e-05,-1.00557e-07,4.63542e-11,18594.2,26.681], Tmin=(100,'K'), Tmax=(909.005,'K')), NASAPolynomial(coeffs=[20.1141,0.0191555,-2.82321e-06,2.59402e-10,-1.75169e-14,12778.9,-77.1199], Tmin=(909.005,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.495,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxolane) + radical(Cds_P)"""),
)

species(
    label = 'CC1CC([O])C=CO1(16199)',
    structure = SMILES('CC1CC([O])C=CO1'),
    E0 = (-133.256,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (113.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03103,0.037454,7.84739e-05,-1.40859e-07,6.05174e-11,-15894.3,22.4379], Tmin=(100,'K'), Tmax=(926.598,'K')), NASAPolynomial(coeffs=[22.7003,0.0154581,-1.74163e-06,1.86756e-10,-2.06073e-14,-22981.5,-97.0258], Tmin=(926.598,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-133.256,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(3,4-Dihydro-2H-pyran) + radical(CC(C)OJ)"""),
)

species(
    label = 'CC(CC1C=CO1)OO(16003)',
    structure = SMILES('CC(CC1C=CO1)OO'),
    E0 = (-186.023,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.58038,0.0752883,3.29021e-06,-7.32159e-08,3.71859e-11,-22185.3,31.8259], Tmin=(100,'K'), Tmax=(955.988,'K')), NASAPolynomial(coeffs=[27.9735,0.0182409,-5.15013e-06,9.77056e-10,-7.91802e-14,-30497.4,-119.565], Tmin=(955.988,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.023,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclobutene)"""),
)

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 = '[CH]=C[CH]CC(C)OO(16200)',
    structure = SMILES('[CH]C=CCC(C)OO'),
    E0 = (193.391,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'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 = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.136271,0.0829174,-6.1132e-05,2.36352e-08,-3.82864e-12,23400,32.2228], Tmin=(100,'K'), Tmax=(1406.03,'K')), NASAPolynomial(coeffs=[14.1835,0.0429546,-1.84985e-05,3.42061e-09,-2.34379e-13,19449.8,-40.3338], Tmin=(1406.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(193.391,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (139.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (214.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (290.796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (196.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (318.776,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (246.161,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (265.063,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (245.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (215.219,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (270.853,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (331.731,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (247.132,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (183.911,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (171.443,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (191.752,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (209.145,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (211.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (291.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (591.664,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (203.003,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (595.888,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (194.413,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (182.551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (147.887,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (436.396,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['C2H2(32)', 'CC(CC=O)OO(1957)'],
    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)', '[CH]=CC(=O)CC(C)OO(14873)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(3.97e+07,'cm^3/(mol*s)'), n=1.88, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2826 used for CO-CdCs_O;HJ
Exact match found for rate rule [CO-CdCs_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#CC([O])CC(C)OO(16184)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.276e+10,'cm^3/(mol*s)'), n=1.103, Ea=(20.5476,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 139 used for Ct-Cs_Ct-H;HJ
Exact match found for rate rule [Ct-Cs_Ct-H;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['QOOH_3(717)', 'CHCHCHO(723)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CdH_O;CsJ-CsHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H2(T)(175)', 'CC(CC=O)OO(1957)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0403742,'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
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H2(32)', 'CC(C[CH][O])OO(1991)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(46.4627,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-H;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['[CH]=C[C](O)CC(C)OO(16185)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.66008e+10,'s^-1'), n=0.776642, Ea=(125.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['C=[C]C([O])CC(C)OO(15238)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=CC(O)[CH]C(C)OO(16186)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=[C]C(O)CC(C)OO(16187)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(117344,'s^-1'), n=2.01217, Ea=(123.77,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS_Cs;Y_rad_out;O_H_out] + [R3H_SS_Cs;Cd_rad_out;XH_out] for rate rule [R3H_SS_Cs;Cd_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['C=C[C]([O])CC(C)OO(16188)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['[CH]=CC(O)C[C](C)OO(16189)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.76e+08,'s^-1'), n=1.2, Ea=(107.529,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R4H_SSS;O_rad_out;Cs_H_out_OOH/Cs]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['C=CC([O])[CH]C(C)OO(16190)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['[CH]=CC(O)CC([CH2])OO(16191)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.2e+11,'s^-1'), n=0, Ea=(31.8402,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K'), comment="""From training reaction 306 used for R5H_CCC;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R5H_CCC;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['C=CC([O])C[C](C)OO(16192)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2904.82,'s^-1'), n=2.4162, Ea=(52.1495,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H;Cd_rad_out_singleH;Cs_H_out] + [R5H_RSSR;Y_rad_out;Cs_H_out_OOH/Cs] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_OOH/Cs]
Euclidian distance = 3.60555127546
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['[CH]=CC(O)CC(C)O[O](16193)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(123903,'s^-1'), n=1.46258, Ea=(69.5427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;O_rad_out;XH_out] for rate rule [R6H_SSSSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['[CH2]C(CC([O])C=C)OO(16194)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.17493e+06,'s^-1'), n=1.01509, Ea=(71.5445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R6H_DSSSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['C=CC([O])CC(C)O[O](16195)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.86943e+06,'s^-1'), n=1.85754, Ea=(151.521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;XH_out] for rate rule [R7H;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C2H2(T)(175)', 'CC(C[CH][O])OO(1991)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['C=CC(=O)CC(C)OO(16196)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['CH2(S)(23)', '[CH]=CC([O])CCOO(16197)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(873476,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C/H2/CsO]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['OH(5)', '[CH]=CC1CC(C)OO1(16198)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.63066e+10,'s^-1'), n=0, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4OO_SSS;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['OH(5)', 'CC1CC([O])C=CO1(16199)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(3.85474e+08,'s^-1'), n=0.385, Ea=(42.9488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5OO;Y_rad_intra;OOH] for rate rule [R5OO_DSSS;Cd_pri_rad_in;OOH]
Euclidian distance = 2.2360679775
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH]=CC([O])CC(C)OO(13237)'],
    products = ['CC(CC1C=CO1)OO(16003)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSD;O_rad;CdsinglepriH_rad_out]
Euclidian distance = 2.44948974278
family: Birad_recombination"""),
)

reaction(
    label = 'reaction25',
    reactants = ['O(4)', '[CH]=C[CH]CC(C)OO(16200)'],
    products = ['[CH]=CC([O])CC(C)OO(13237)'],
    transitionState = 'TS25',
    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/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '2576',
    isomers = [
        '[CH]=CC([O])CC(C)OO(13237)',
    ],
    reactants = [
        ('C2H2(32)', 'CC(CC=O)OO(1957)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2576',
    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,
)

