<filename>examples/kinetics/ts/output.py<gh_stars>10-100
# Coordinates for react_0 in Input Orientation (angstroms):
#   C   -1.6071   -1.0457   -0.2208
#   C   -0.7744    1.3012    0.1671
#   C    2.1117    0.1137    0.0992
#   C   -0.4176   -0.1439   -0.0380
#   C    0.8214   -0.6298   -0.0635
#   H    2.6752   -0.2775    0.9484
#   H    2.7424   -0.0152   -0.7824
#   H    1.9711    1.1799    0.2553
#   H   -2.2669   -0.9942    0.6486
#   H   -1.3093   -2.0823   -0.3663
#   H   -2.1996   -0.7318   -1.0836
#   H   -1.4158    1.4084    1.0450
#   H    0.0894    1.9460    0.2983
#   H   -1.3485    1.6707   -0.6858
#   H    0.9278   -1.6994   -0.2214
conformer(
    label = 'react_0',
    E0 = (-27.7342, 'kJ/mol'),
    modes = [
        IdealGasTranslation(mass=(70.0782, 'amu')),
        NonlinearRotor(
            inertia = ([62.1935, 142.913, 195.823], 'amu*angstrom^2'),
            symmetry = 1,
        ),
        HarmonicOscillator(
            frequencies = ([111.832, 121.244, 187.129, 265.865, 300.504, 382.96, 448.953, 516.66, 767.592, 824.494, 947.213, 959.369, 998.539, 1050.06, 1054.4, 1087.88, 1118.69, 1222.1, 1348.81, 1388.69, 1395.3, 1400.46, 1450.05, 1460.13, 1462.64, 1470.54, 1476.37, 1477.13, 1741.55, 2991.49, 2998.76, 3004.55, 3039.99, 3043.03, 3048.28, 3085.68, 3090.11, 3103.4, 3119.78], 'cm^-1'),
        ),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

# Coordinates for react_1 in Input Orientation (angstroms):
#   O   -0.1632    0.4357    0.0000
#   O    0.9953   -0.1661    0.0000
#   H   -0.8320   -0.2696    0.0000
conformer(
    label = 'react_1',
    E0 = (18.538, 'kJ/mol'),
    modes = [
        IdealGasTranslation(mass=(32.9977, 'amu')),
        NonlinearRotor(
            inertia = ([0.800947, 14.5112, 15.3121], 'amu*angstrom^2'),
            symmetry = 1,
        ),
        HarmonicOscillator(frequencies=([1245.9, 1447.19, 3645.15], 'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
)

# Coordinates for prod_0 in Input Orientation (angstroms):
#   O   -0.5826    0.4330    0.2094
#   O    0.5758   -0.3828    0.3045
#   H   -1.1901   -0.1479   -0.2608
#   H    1.1969    0.0976   -0.2531
conformer(
    label = 'prod_0',
    E0 = (-122.037, 'kJ/mol'),
    modes = [
        IdealGasTranslation(mass=(34.0055, 'amu')),
        NonlinearRotor(
            inertia = ([1.63801, 18.4022, 19.029], 'amu*angstrom^2'),
            symmetry = 2,
        ),
        HarmonicOscillator(
            frequencies = ([378.1, 1029.14, 1344.99, 1458.5, 3786.54, 3787.27], 'cm^-1'),
        ),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

# Coordinates for prod_1 in Input Orientation (angstroms):
#   C   -1.1982   -1.1267   -0.7645
#   C   -0.7543    1.2077    0.1855
#   C   -0.2472   -0.1645   -0.1341
#   C    1.0663   -0.5238    0.1494
#   C    2.0074    0.2910    0.7254
#   H   -0.7323   -2.0917   -0.9552
#   H   -2.0724   -1.2867   -0.1260
#   H   -1.5791   -0.7349   -1.7126
#   H   -0.1763    1.9753   -0.3358
#   H   -1.7987    1.3204   -0.1000
#   H   -0.6707    1.4222    1.2542
#   H    1.3644   -1.5349   -0.1096
#   H    3.0093   -0.0631    0.9138
#   H    1.7818    1.3092    1.0094
conformer(
    label = 'prod_1',
    E0 = (112.643, 'kJ/mol'),
    modes = [
        IdealGasTranslation(mass=(69.0704, 'amu')),
        NonlinearRotor(
            inertia = ([61.1674, 130.023, 184.999], 'amu*angstrom^2'),
            symmetry = 1,
        ),
        HarmonicOscillator(
            frequencies = ([80.9547, 167.827, 230.456, 277.748, 352.505, 375.425, 528.448, 582.593, 759.879, 806.489, 925.229, 968.269, 979.155, 980.909, 1047.29, 1050.32, 1190.93, 1240.21, 1342.62, 1385.51, 1388.49, 1418.34, 1452.81, 1460.39, 1471.75, 1475.28, 1507.24, 2974.84, 2985.37, 3015.18, 3030.8, 3082.09, 3084.61, 3107.03, 3124.2, 3213.95], 'cm^-1'),
        ),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
)

# Coordinates for TS in Input Orientation (angstroms):
#   O   -1.4780   -1.3263   -0.4048
#   O   -2.4103   -0.3762   -0.0652
#   C    2.3665   -0.2393   -0.8548
#   C    1.1132   -0.6411    1.3037
#   C   -0.8107    1.5299    0.4328
#   C    1.2156    0.1344    0.0277
#   C    0.3491    1.1045   -0.3272
#   H   -1.7044    0.6436    0.1922
#   H   -0.7387    1.4614    1.5138
#   H   -1.2641    2.4601    0.1058
#   H    2.4035    0.3687   -1.7567
#   H    2.3006   -1.2916   -1.1435
#   H    3.3124   -0.1244   -0.3194
#   H    1.9799   -0.4417    1.9395
#   H    1.1166   -1.7104    1.0839
#   H    0.2064   -0.4240    1.8601
#   H    0.4958    1.5709   -1.2966
#   H   -1.3613   -1.2065   -1.3563
conformer(
    label = 'TS',
    E0 = (6.30425, 'kJ/mol'),
    modes = [
        IdealGasTranslation(mass=(103.076, 'amu')),
        NonlinearRotor(
            inertia = ([149.832, 326.295, 368.715], 'amu*angstrom^2'),
            symmetry = 1,
        ),
        HarmonicOscillator(
            frequencies = ([34.0513, 81.7805, 91.1585, 120.248, 173.765, 216.471, 294.224, 334.405, 370.074, 385.758, 450.435, 501.89, 563.147, 582.067, 782.867, 862.327, 949.199, 985.837, 988.97, 1036.03, 1072.45, 1078.63, 1091.72, 1166.84, 1218.44, 1244.17, 1350.68, 1388.36, 1394.75, 1397.73, 1424.48, 1443.66, 1448.52, 1459.68, 1469.24, 1473.35, 1650.6, 2989, 2997.58, 3037.57, 3050.2, 3070.01, 3088.86, 3103.21, 3115.2, 3147.4, 3725.89], 'cm^-1'),
        ),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    frequency = (-1869.25, 'cm^-1'),
)

#   ======= =========== =========== =========== ===============
#   Temp.   k (TST)     Tunneling   k (TST+T)   Units
#   ======= =========== =========== =========== ===============
#     300 K   1.114e+07     12.2954   1.370e+08 cm^3/(mol*s)
#     400 K   7.650e+07      4.9268   3.769e+08 cm^3/(mol*s)
#     500 K   2.872e+08     3.07176   8.822e+08 cm^3/(mol*s)
#     600 K   7.831e+08     2.32508   1.821e+09 cm^3/(mol*s)
#     800 K   3.438e+09     1.71768   5.905e+09 cm^3/(mol*s)
#    1000 K   1.012e+10     1.47049   1.487e+10 cm^3/(mol*s)
#    1500 K   6.337e+10     1.23626   7.835e+10 cm^3/(mol*s)
#    2000 K   2.132e+11     1.15143   2.455e+11 cm^3/(mol*s)
#   ======= =========== =========== =========== ===============


#   ======= ============ =========== ============ ============= =========
#   Temp.    Kc (eq)        Units     krev (TST)   krev (TST+T)   Units
#   ======= ============ =========== ============ ============= =========
#     300 K   8.706e-01              1.280e+07     1.574e+08      cm^3/(mol*s)
#     400 K   9.041e-01              8.461e+07     4.169e+08      cm^3/(mol*s)
#     500 K   9.634e-01              2.981e+08     9.157e+08      cm^3/(mol*s)
#     600 K   1.033e+00              7.580e+08     1.763e+09      cm^3/(mol*s)
#     800 K   1.175e+00              2.926e+09     5.025e+09      cm^3/(mol*s)
#    1000 K   1.302e+00              7.770e+09     1.143e+10      cm^3/(mol*s)
#    1500 K   1.531e+00              4.140e+10     5.118e+10      cm^3/(mol*s)
#    2000 K   1.668e+00              1.278e+11     1.472e+11      cm^3/(mol*s)
#   ======= ============ =========== ============ ============= =========


# krev (TST) = Arrhenius(A=(7.57691,'cm^3/(mol*s)'), n=3.16858, Ea=(9.25338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 8 data points; dA = *|/ 1.53308, dn = +|- 0.0557948, dEa = +|- 0.312897 kJ/mol""") 
# krev (TST+T) = Arrhenius(A=(0.0388638,'cm^3/(mol*s)'), n=3.80333, Ea=(-1.05129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 8 data points; dA = *|/ 1.153, dn = +|- 0.0185899, dEa = +|- 0.104252 kJ/mol""") 

kinetics(
    label = 'CC=C(C)C+[O]O_[CH2]C=C(C)C+OO',
    kinetics = Arrhenius(
        A = (0.00203712, 'cm^3/(mol*s)'),
        n = 4.25655,
        Ea = (-1.52073, 'kJ/mol'),
        T0 = (1, 'K'),
        Tmin = (303.03, 'K'),
        Tmax = (2500, 'K'),
        comment = 'Fitted to 59 data points; dA = *|/ 1.20266, dn = +|- 0.0242191, dEa = +|- 0.13323 kJ/mol',
    ),
)

