species(
    label = 'C2H5O2(43)(43)',
    structure = SMILES('[CH2]COO'),
    E0 = (34.3631,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.259117,'amu*angstrom^2'), symmetry=1, barrier=(5.95762,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00503782,'amu*angstrom^2'), symmetry=1, barrier=(5.90806,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.723261,'amu*angstrom^2'), symmetry=1, barrier=(16.6292,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.44847,0.0313149,-2.37472e-05,9.5034e-09,-1.55883e-12,4191.03,17.4641], Tmin=(100,'K'), Tmax=(1426.96,'K')), NASAPolynomial(coeffs=[8.63689,0.0139676,-5.51185e-06,9.8389e-10,-6.62176e-14,2424.92,-14.5917], Tmin=(1426.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(34.3631,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), label="""CH2CH2OOH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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

species(
    label = 'C2H4O2(62)(61)',
    structure = SMILES('C=COO'),
    E0 = (-54.0857,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(0.757086,'amu*angstrom^2'), symmetry=1, barrier=(17.4069,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.756946,'amu*angstrom^2'), symmetry=1, barrier=(17.4037,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.60795,0.0265893,-1.59618e-05,2.27412e-09,8.58155e-13,-6451.49,14.6597], Tmin=(100,'K'), Tmax=(1096.03,'K')), NASAPolynomial(coeffs=[8.43613,0.0118461,-4.71715e-06,8.6779e-10,-6.03687e-14,-8121.1,-15.7807], Tmin=(1096.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-54.0857,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), label="""CH2CHOOH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2(17)(18)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CH2OOH(33)(34)',
    structure = SMILES('[CH2]OO'),
    E0 = (54.8878,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.878704,'amu*angstrom^2'), symmetry=1, barrier=(20.2031,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (47.0333,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.13,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.85644,0.0201433,-7.52661e-06,-9.66998e-09,6.63679e-12,6647.28,10.9503], Tmin=(100,'K'), Tmax=(928.333,'K')), NASAPolynomial(coeffs=[9.91697,0.00263661,-1.08458e-07,-1.03744e-11,-4.90104e-16,4779.83,-25.5851], Tmin=(928.333,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(54.8878,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CsJOOH)"""),
)

species(
    label = 'C2H5O2(61)(60)',
    structure = SMILES('C[CH]OO'),
    E0 = (11.0077,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5],'cm^-1')),
        HinderedRotor(inertia=(0.316607,'amu*angstrom^2'), symmetry=1, barrier=(13.6007,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00195427,'amu*angstrom^2'), symmetry=1, barrier=(6.66481,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.80998,'amu*angstrom^2'), symmetry=1, barrier=(34.7946,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64579,0.0291919,-1.96295e-05,6.94669e-09,-1.03311e-12,1372.92,15.2463], Tmin=(100,'K'), Tmax=(1505.33,'K')), NASAPolynomial(coeffs=[7.52065,0.0162384,-6.72205e-06,1.23044e-09,-8.37889e-14,-94.7547,-10.266], Tmin=(1505.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.0077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOOH)"""),
)

species(
    label = 'OH(5)(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 = '[CH2]C[O](1195)',
    structure = SMILES('[CH2]C[O]'),
    E0 = (188.892,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1398.33],'cm^-1')),
        HinderedRotor(inertia=(0.00547724,'amu*angstrom^2'), symmetry=1, barrier=(7.58298,'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=[3.57171,0.0102136,5.90913e-06,-7.99869e-09,2.07078e-12,22733,11.7517], Tmin=(100,'K'), Tmax=(1490.84,'K')), NASAPolynomial(coeffs=[4.741,0.01502,-6.91914e-06,1.31179e-09,-8.9824e-14,21501.6,2.68291], Tmin=(1490.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.892,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJCO) + radical(CCOJ)"""),
)

species(
    label = 'HO2(8)(9)',
    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 = 'C2H4(T)(899)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]CO[O](1359)',
    structure = SMILES('[CH2]CO[O]'),
    E0 = (188.389,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.34597,'amu*angstrom^2'), symmetry=1, barrier=(7.95454,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000700357,'amu*angstrom^2'), symmetry=1, barrier=(7.9519,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.81263,0.0259367,-2.20523e-05,1.10177e-08,-2.31288e-12,22700.9,17.2501], Tmin=(100,'K'), Tmax=(1124.15,'K')), NASAPolynomial(coeffs=[6.4098,0.0131371,-4.9735e-06,8.89322e-10,-6.04389e-14,21892.2,-0.525193], Tmin=(1124.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.389,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(CJCOOH)"""),
)

species(
    label = '[CH2][CH]OO(2766)',
    structure = SMILES('[CH2][CH]OO'),
    E0 = (224.967,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.00175286,'amu*angstrom^2'), symmetry=1, barrier=(5.64684,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.520078,'amu*angstrom^2'), symmetry=1, barrier=(11.9576,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117898,'amu*angstrom^2'), symmetry=1, barrier=(39.2891,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.62834,0.0313265,-3.06559e-05,1.67869e-08,-3.81406e-12,27105.7,17.3047], Tmin=(100,'K'), Tmax=(1045.85,'K')), NASAPolynomial(coeffs=[7.09247,0.0142532,-6.16925e-06,1.17842e-09,-8.31048e-14,26171.9,-4.43241], Tmin=(1045.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.967,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CJCOOH) + radical(CCsJOOH)"""),
)

species(
    label = 'HOCH2CH2O(2769)',
    structure = SMILES('[O]CCO'),
    E0 = (-181.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.1679,0.0297824,3.5485e-06,-3.66176e-08,1.96186e-11,-21694.1,14.8554], Tmin=(100,'K'), Tmax=(904.336,'K')), NASAPolynomial(coeffs=[14.6706,0.00279818,1.33823e-06,-3.63682e-10,2.45697e-14,-25113.4,-50.6075], Tmin=(904.336,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-181.006,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""HOCH2CH2O""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]COO(2770)',
    structure = SMILES('[CH]COO'),
    E0 = (270.637,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,885.254,885.346,885.44],'cm^-1')),
        HinderedRotor(inertia=(0.179805,'amu*angstrom^2'), symmetry=1, barrier=(4.13406,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.179694,'amu*angstrom^2'), symmetry=1, barrier=(4.13151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.179568,'amu*angstrom^2'), symmetry=1, barrier=(4.12863,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.49959,0.0305755,-2.60291e-05,1.1512e-08,-2.04187e-12,32606.1,16.6239], Tmin=(100,'K'), Tmax=(1347.3,'K')), NASAPolynomial(coeffs=[9.04306,0.0111485,-4.40003e-06,8.09539e-10,-5.59424e-14,30842.9,-16.8952], Tmin=(1347.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(270.637,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

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

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

species(
    label = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (164.476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (199.288,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (217.264,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (320.823,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (400.182,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (436.759,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (146.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (435.967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (482.429,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction19',
    reactants = ['H(3)(3)', 'C2H4O2(62)(61)'],
    products = ['C2H5O2(43)(43)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C2H5O2(61)(60)'],
    products = ['C2H5O2(43)(43)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4.41e+13,'s^-1','+|-',2), n=0, Ea=(188.28,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1500,'K'), comment="""From training reaction 346 used for R2H_S;C_rad_out_H/NonDeO;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['OH(5)(5)', '[CH2]C[O](1195)'],
    products = ['C2H5O2(43)(43)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe
Exact match found for rate rule [O_pri_rad;O_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['HO2(8)(9)', 'C2H4(T)(899)'],
    products = ['C2H5O2(43)(43)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(7.75733e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['H(3)(3)', '[CH2]CO[O](1359)'],
    products = ['C2H5O2(43)(43)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(3)(3)', '[CH2][CH]OO(2766)'],
    products = ['C2H5O2(43)(43)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['C2H5O2(43)(43)'],
    products = ['HOCH2CH2O(2769)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.39e+11,'s^-1'), n=0, Ea=(112.55,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1 C2H5O2 <=> C2H5O2-2 in intra_OH_migration/training
This reaction matched rate rule [R2OOH_S;C_rad_out_2H]
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH2(17)(18)', 'CH2OOH(33)(34)'],
    products = ['C2H5O2(43)(43)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['H(3)(3)', '[CH]COO(2770)'],
    products = ['C2H5O2(43)(43)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '88',
    isomers = [
        'C2H5O2(43)(43)',
    ],
    reactants = [
        ('H(3)(3)', 'C2H4O2(62)(61)'),
        ('CH2(17)(18)', 'CH2OOH(33)(34)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '88',
    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,
)

