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Correcting the thermo of the FFCM1(-) library for [CH]
The excited state of [CH] is a doublet as well. THe thermo for CH(Q) was deleted (AdjList is wrong) It was added as a commet at the top of the file along with other species that did not make it to the library.
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Lines changed: 5 additions & 29 deletions

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input/thermo/libraries/FFCM1(-).py

Lines changed: 5 additions & 29 deletions
Original file line numberDiff line numberDiff line change
@@ -19,7 +19,10 @@
1919
2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2! OH A 2Sigma+ (excited)
2020
5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3! CAS: 3352-57-6 (?)
2121
3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4! Uncertainty unknown => -1.0
22-
22+
CH* EG4/09C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012
23+
2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2! CH A2Delta excited state only
24+
1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3! CAS: 3315-37-5
25+
3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4! Uncertainty unknown => -1.0
2326
CH2* IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012
2427
3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited
2528
5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7
@@ -452,7 +455,7 @@
452455

453456
entry(
454457
index = 15,
455-
label = "CH(D)",
458+
label = "CH",
456459
molecule =
457460
"""
458461
multiplicity 2
@@ -477,33 +480,6 @@
477480
""",
478481
)
479482

480-
entry(
481-
index = 37,
482-
label = "CH(Q)",
483-
molecule =
484-
"""
485-
multiplicity 4
486-
1 C u3 p0 c0 {2,S}
487-
2 H u0 p0 c0 {1,S}
488-
""",
489-
thermo = NASA(
490-
polynomials = [
491-
NASAPolynomial(coeffs=[3.4725,0.000426444,-1.95182e-06,3.51755e-09,-1.60436e-12,104335,1.448], Tmin=(200,'K'), Tmax=(1000,'K')),
492-
NASAPolynomial(coeffs=[2.78221,0.00147247,-4.63436e-07,7.32736e-11,-4.19705e-15,104547,5.17421], Tmin=(1000,'K'), Tmax=(6000,'K'))
493-
],
494-
Tmin = (200,'K'),
495-
Tmax = (6000,'K'),
496-
),
497-
shortDesc = u"""IU3/03""",
498-
longDesc =
499-
u"""
500-
Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012
501-
CH A2Delta excited state only
502-
CAS 3315-37-5
503-
Uncertainty unknown => -1.0
504-
""",
505-
)
506-
507483
entry(
508484
index = 16,
509485
label = "CH2(T)",

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