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rwest/network41809_3.py

Created June 11, 2012 14:38
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MEASURE file for Network #41809 for RMG-Py issue #77
Raw
network41809_3.py
# For https://github.com/GreenGroup/RMG-Py/issues/77
################################################################################
#
# MEASURE file for Network #41809
#
# Generated on Sat Jun 9 08:56:38 2012
#
################################################################################
species(
label="H2CCCH(68)",
SMILES="[CH2]C#C",
E0=(347.693,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([750,770,3400,2100,2100,2250,500,550,459.824,460.021,1784.58],"cm^-1")),
torsions=[
HinderedRotor(inertia=(0.000797141,"amu*angstrom^2"), barrier=(0.119627,"kJ/mol"), symmetry=1),
],
frequencyScaleFactor=1.0,
spinMultiplicity=2,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(740.102,"K"), coeffs=[2.06994,0.0227321,-1.58528e-05,-1.67063e-09,5.23065e-12,41895.9,12.648], comment="""Low temperature range polynomial"""),NASA(Tmin=(740.102,"K"), Tmax=(5000,"K"), coeffs=[5.86192,0.00950181,-3.76098e-06,6.99049e-10,-4.95063e-14,41135.6,-5.84899], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 380.96 K. Weighted RMS error = 0.029*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(39.0559,"g/mol"),
)
species(
label="CC#[C](459)",
SMILES="CC#[C]",
E0=(509.242,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([2100,2250,500,550,311.95,1668.46,1668.53,1668.57,1668.59,1668.63,1668.67],"cm^-1")),
torsions=[
HinderedRotor(inertia=(0.11504,"amu*angstrom^2"), barrier=(7.94825,"kJ/mol"), symmetry=1),
],
frequencyScaleFactor=1.0,
spinMultiplicity=2,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1321.03,"K"), coeffs=[3.19859,0.0160834,-1.31294e-05,7.55564e-09,-1.73842e-12,61273.8,8.39167], comment="""Low temperature range polynomial"""),NASA(Tmin=(1321.03,"K"), Tmax=(5000,"K"), coeffs=[4.28029,0.00964088,-2.21764e-06,2.3404e-10,-9.36735e-15,61264.4,3.91799], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 999.386 K. Weighted RMS error = 0.011*R;(Unweighted) RMS error = 0.006*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.048*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(39.0559,"g/mol"),
)
species(
label="C1C=[C]1(4491)",
SMILES="C1C=[C]1",
E0=(513.113,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,891.041,891.043,891.049,1821.28,4000],"cm^-1")),
torsions=[
],
frequencyScaleFactor=1.0,
spinMultiplicity=2,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(768.591,"K"), coeffs=[3.00656,0.00224755,4.48379e-05,-6.93658e-08,3.1661e-11,61761.5,11.5922], comment="""Low temperature range polynomial"""),NASA(Tmin=(768.591,"K"), Tmax=(5000,"K"), coeffs=[4.31121,0.0115606,-4.7644e-06,9.17805e-10,-6.67886e-14,61085.3,2.54725], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 470.838 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.039*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(39.0559,"g/mol"),
)
species(
label="H(17)",
SMILES="[H]",
E0=(211.822,"kJ/mol"),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,25473.8,-0.446231], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,25473.8,-0.446231], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.000*R;"""),
lennardJones=LennardJones(sigma=(5.949e-10,"m"), epsilon=(5.51294e-21,"J")),
molecularWeight=(1.00794,"g/mol"),
)
species(
label="C3H2(69)",
SMILES="C(=[CH])=[CH]",
E0=(491.706,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([540,610,2055,233.445,515.656,1746.09,1747.8,1748.33,1748.42],"cm^-1")),
torsions=[
],
frequencyScaleFactor=1.0,
spinMultiplicity=3,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1806.04,"K"), coeffs=[2.766,0.0170203,-1.57568e-05,7.95983e-09,-1.4265e-12,59187.9,11.2109], comment="""Low temperature range polynomial"""),NASA(Tmin=(1806.04,"K"), Tmax=(5000,"K"), coeffs=[4.81404,0.00509935,2.77636e-07,-2.2308e-10,1.962e-14,59652.5,3.45404], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.045*R;(Unweighted) RMS error = 0.023*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.025*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(38.048,"g/mol"),
)
species(
label="[CH2]C#[C](2238)",
SMILES="C=C=[C]",
E0=(544.895,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([540,563.333,586.667,610,1970,2140,333.607,334.069,334.142],"cm^-1")),
torsions=[
],
frequencyScaleFactor=1.0,
spinMultiplicity=3,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(829.372,"K"), coeffs=[3.20344,0.00695351,3.30053e-05,-5.07831e-08,2.17909e-11,65570.1,8.72743], comment="""Low temperature range polynomial"""),NASA(Tmin=(829.372,"K"), Tmax=(5000,"K"), coeffs=[4.66298,0.0141482,-5.75044e-06,1.06271e-09,-7.46847e-14,64838.5,-0.992261], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 633.936 K. Weighted RMS error = 0.037*R;(Unweighted) RMS error = 0.036*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.008*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(38.048,"g/mol"),
)
species(
label="CH3(10)",
SMILES="[CH3]",
E0=(137.081,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([532.712,1406.38,1406.38,2626.5,3515.14,3515.14],"cm^-1")),
torsions=[
],
frequencyScaleFactor=1.0,
spinMultiplicity=2,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(931.282,"K"), coeffs=[3.65057,0.00307807,2.1562e-06,-2.5792e-09,7.5431e-13,16498.9,1.57776], comment="""Low temperature range polynomial"""),NASA(Tmin=(931.282,"K"), Tmax=(5000,"K"), coeffs=[3.06891,0.00557638,-1.86782e-06,3.01451e-10,-1.89979e-14,16607.3,4.34248], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 449.944 K. Weighted RMS error = 0.007*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
molecularWeight=(15.0345,"g/mol"),
)
species(
label="C2(40)",
SMILES="[C]#[C]",
E0=(831.412,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([1684.95],"cm^-1")),
torsions=[
],
frequencyScaleFactor=1.0,
spinMultiplicity=3,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1094.31,"K"), coeffs=[3.78284,-0.00263757,7.76357e-06,-6.73709e-09,1.959e-12,99979.5,3.00278], comment="""Low temperature range polynomial"""),NASA(Tmin=(1094.31,"K"), Tmax=(5000,"K"), coeffs=[3.26279,0.00136661,-6.08035e-07,1.19331e-10,-8.62802e-15,99967.4,4.98322], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 427.16 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.004*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.001*R;"""),
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")),
molecularWeight=(24.0214,"g/mol"),
)
species(
label="C1=C=C1(14986)",
SMILES="C1=C=C1",
E0=(494.883,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([809.358,809.886,810.226,810.517,810.718,810.823,810.888,2183.4,2852.92],"cm^-1")),
torsions=[
],
frequencyScaleFactor=1.0,
spinMultiplicity=1,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(700.701,"K"), coeffs=[2.84474,-0.00247558,8.01643e-05,-1.38743e-07,7.13153e-11,59583,8.2622], comment="""Low temperature range polynomial"""),NASA(Tmin=(700.701,"K"), Tmax=(5000,"K"), coeffs=[6.57507,0.00609754,-2.12718e-06,3.84619e-10,-2.79602e-14,58327,-13.6399], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 553.242 K. Weighted RMS error = 0.048*R;(Unweighted) RMS error = 0.035*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.006*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(38.048,"g/mol"),
)
species(
label="C1=[C][CH]1(14987)",
SMILES="C1=[C][CH]1",
E0=(614.695,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,1336.09,1337.78,1338.3,1338.81,1340.09],"cm^-1")),
torsions=[
],
frequencyScaleFactor=1.0,
spinMultiplicity=3,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(777.007,"K"), coeffs=[3.7714,-0.0143536,9.66777e-05,-1.34057e-07,5.93045e-11,73953.5,8.35879], comment="""Low temperature range polynomial"""),NASA(Tmin=(777.007,"K"), Tmax=(5000,"K"), coeffs=[5.66049,0.00617897,-1.37178e-06,1.8545e-10,-1.26558e-14,72746.6,-6.15591], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 738.668 K. Weighted RMS error = 0.047*R;(Unweighted) RMS error = 0.036*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(38.048,"g/mol"),
)
species(
label="C1[C]=[C]1(14988)",
SMILES="C1[C]=[C]1",
E0=(776.639,"kJ/mol"),
states=States(
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,707.48,1777.54],"cm^-1")),
torsions=[
],
frequencyScaleFactor=1.0,
spinMultiplicity=3,
),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(784.527,"K"), coeffs=[2.67322,0.00604882,2.36256e-05,-4.12322e-08,1.92709e-11,93468.4,12.0625], comment="""Low temperature range polynomial"""),NASA(Tmin=(784.527,"K"), Tmax=(5000,"K"), coeffs=[4.36501,0.00891128,-3.81263e-06,7.49441e-10,-5.5121e-14,92849.4,2.05789], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 354.068 K. Weighted RMS error = 0.036*R;(Unweighted) RMS error = 0.032*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.001*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(38.048,"g/mol"),
)
species(
label="[CH]1C=C1(14989)",
SMILES="[CH]1C=C1",
E0=(377.133,"kJ/mol"),
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(761.239,"K"), coeffs=[3.64846,-0.0202931,0.00013279,-1.85414e-07,8.30362e-11,45393.8,8.72102], comment="""Low temperature range polynomial"""),NASA(Tmin=(761.239,"K"), Tmax=(5000,"K"), coeffs=[5.32646,0.00973895,-2.93828e-06,4.9364e-10,-3.52383e-14,44012.7,-6.30995], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 690.197 K. Weighted RMS error = 0.063*R;(Unweighted) RMS error = 0.049*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""),
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")),
molecularWeight=(39.0559,"g/mol"),
)
species(
label="Ar(16)",
SMILES="[Ar]",
E0=(-6.17973,"kJ/mol"),
thermo=MultiNASA(Tmin=(298,"K"), Tmax=(5000,"K"), polynomials=[NASA(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]),NASA(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366])]),
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")),
molecularWeight=(39.348,"g/mol"),
collisionModel=SingleExponentialDown(alpha0=20334.2, T0=None, n=None),
)
################################################################################
isomer("H2CCCH(68)")
isomer("CC#[C](459)")
isomer("C1C=[C]1(4491)")
reactants("H(17)", "C3H2(69)")
reactants("H(17)", "[CH2]C#[C](2238)")
reactants("CH3(10)", "C2(40)")
################################################################################
reaction(
reactants=["H2CCCH(68)"],
products=["H(17)", "C3H2(69)"],
kinetics=Arrhenius(A=(5.2e+12,"s^-1"), n=0, Ea=(78447,"cal/mol"), T0=(1,"K"), comment="""Reaction and kinetics from Glarborg/highP."""),
transitionState=TransitionState(
E0=(675.915,"kJ/mol"),
),
)
reaction(
reactants=["H(17)", "[CH2]C#[C](2238)"],
products=["H2CCCH(68)"],
kinetics=Arrhenius(A=(1.81e+14,"cm^3/(mol*s)","*|/",3), n=0, Ea=(0,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(2500,"K"), comment="""Matched rule 433 H_rad;Ct_rad in R_Recombination/rules
Multiplied by reaction path degeneracy 1"""),
transitionState=TransitionState(
E0=(756.717,"kJ/mol"),
),
)
reaction(
reactants=["H2CCCH(68)"],
products=["C1C=[C]1(4491)"],
kinetics=Arrhenius(A=(1.05e+08,"s^-1"), n=1.192, Ea=(225936,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1600,"K"), comment="""Matched rule 814 R3_T;triplebond_intra_H;radadd_intra_cs2H in Intra_R_Add_Endocyclic/rules
Multiplied by reaction path degeneracy 1"""),
transitionState=TransitionState(
E0=(573.629,"kJ/mol"),
),
)
reaction(
reactants=["CC#[C](459)"],
products=["H2CCCH(68)"],
kinetics=Arrhenius(A=(3.42962e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [R3H_TS,Ct_rad_out,Cs_H_out_2H]
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exothermic.
dHrxn(298 K)=-161.78 kJ/mol"""),
transitionState=TransitionState(
E0=(654.052,"kJ/mol"),
),
)
reaction(
reactants=["CH3(10)", "C2(40)"],
products=["CC#[C](459)"],
kinetics=Arrhenius(A=(2e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [C_methyl,Y_rad]"""),
transitionState=TransitionState(
E0=(968.493,"kJ/mol"),
),
)
reaction(
reactants=["H(17)", "[CH2]C#[C](2238)"],
products=["CC#[C](459)"],
kinetics=Arrhenius(A=(5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Cs_rad,H_rad)) [C_rad/H2/Ct,H_rad]"""),
transitionState=TransitionState(
E0=(756.717,"kJ/mol"),
),
)
reaction(
reactants=["H(17)", "C1=C=C1(14986)"],
products=["C1C=[C]1(4491)"],
kinetics=Arrhenius(A=(3.76665e+13,"cm^3/(mol*s)"), n=0, Ea=(12133.6,"J/mol"), T0=(1,"K"), comment="""(Average of Cd/H2_Ca;H_rad + Cd/H/Nd_Ca;H_rad + Cd/Nd2_Ca;H_rad)Matched rule 0 Cd_Ca;H_rad in R_Addition_MultipleBond/rules
Multiplied by reaction path degeneracy 2"""),
transitionState=TransitionState(
E0=(718.839,"kJ/mol"),
),
)
reaction(
reactants=["H(17)", "C1=[C][CH]1(14987)"],
products=["C1C=[C]1(4491)"],
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 491 Y_rad;H_rad in R_Recombination/rules
Multiplied by reaction path degeneracy 1"""),
transitionState=TransitionState(
E0=(826.518,"kJ/mol"),
),
)
reaction(
reactants=["H(17)", "C1[C]=[C]1(14988)"],
products=["C1C=[C]1(4491)"],
kinetics=Arrhenius(A=(2e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 491 Y_rad;H_rad in R_Recombination/rules
Multiplied by reaction path degeneracy 2"""),
transitionState=TransitionState(
E0=(988.462,"kJ/mol"),
),
)
reaction(
reactants=["C1C=[C]1(4491)"],
products=["[CH]1C=C1(14989)"],
kinetics=Arrhenius(A=(4.57282e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [RnH,Cd_rad_out_double,Cs_H_out_H/OneDe]
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exothermic.
dHrxn(298 K)=-138.07 kJ/mol"""),
transitionState=TransitionState(
E0=(657.923,"kJ/mol"),
),
)
################################################################################
bathGas = {
"Ar(16)": 1,
}
temperatures(Tmin=(290,"K"), Tmax=(3500,"K"), count=8)
pressures(Pmin=(0.02,"bar"), Pmax=(100,"bar"), count=5)
energies(dE=(1,"kcal/mol"), count=200)
method("modified strong collision")
interpolationModel("chebyshev", 6, 4)
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