Add Intra_R_Add_Exocyclic training reactions from Wang et al. 2015 #331
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| longDesc = | ||
| u""" | ||
| Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at | ||
| B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate |
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Could you replace all B3LYP/631G(d)" with B3LYP/6-31G(d) in this file? While at it, we could also modify the shortDescs to have the dashed version 6-31G(d)
| index = 335, | ||
| label = "C4H7 <=> C4H7-2", | ||
| degeneracy = 1.0, | ||
| kinetics = Arrhenius(A=(6.32e+08, 's^-1'), n=0.97, Ea=(8.9, 'kcal/mol'), T0=(1, 'K')), |
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Could you add Tmin = (300, 'K'), Tmax = (2500, 'K') to all the new training reactions? (see p. 3 of the paper, top-left: "Rate constants were calculated over a temperature range of 300−2500 K in 50 K increments and fit to modified Arrhenius expressions")
| u""" | ||
| Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at | ||
| B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate | ||
| coefficient computed TST with Eckart Tunnelling" |
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Can you replace coefficient computed TST with Eckart Tunnelling with coefficient computed using TST with Eckart Tunnelling throughout this file?
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Thanks for the comments! I fixed the new training reactions and also updated the old ones in Intra_R_Add_Endocyclic. I also removed the uncertainty on Ea from the Endocyclic training reactions because I don't think +/- 1 kcal is appropriate. I didn't know what I was doing back then... |
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Great! Squash and rebase? |
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Done! This should be good to go. |
Should be pretty straightforward. The Intra_R_Add_Endocyclic reactions were added by me a long time ago. Someone else was supposed to add the Intra_R_Add_Exocyclic reactions, but it never happened. Prior data for these reactions were from rate rules only.
The intra_H_migration reactions from the same paper also do not seem to have been added, but that'll be another PR when I get around to it.
Reference: Wang, K.; Villano, S. M.; Dean, A. M. J. Phys. Chem. A 2015, 119 (28), 7205–7221.