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HTBH38/08

Hydrogen Transfers Barrier Heights

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the QCISD/MG3 level.
The input files are available to download below:

  >> g09 inputs <<         >> xyz files <<

For published work employing this database, please cite at least one of these articles:
Zheng, J.; Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2009, 5, 808-821.
and/or:
Peverati, R.; Truhlar, D. G. Phil. Trans. Royal Soc. A 2012, Submitted.
The submitted version of this article is available as a pre-print online following the link below, and can be cited using the arXiv citation format:
Peverati, R.; Truhlar, D. G. arXiv:1212.0944 [physics.chem-ph]

We note that the databases in these articles build on earlier work, which may also be cited when appropriate:
Karton, A.; Tarnopolsky, A.; Jean-Francois, L.; Schatz, G. C.; Martin, J. M. L. J. Phys. Chem. A 2008, 112, 12868.
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 2, 364-382.
Zhao, Y.; Lynch, B. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 43-52.
Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012-2018

REF1 is for direct comparison to calculated data that does not include vector-relativistic effects (spin-orbit coupling).
REF2 is the "best estimate" for the considered property and system. In order to compare calculations to this data, one should include spin-orbit coupling in the calculation.

REF1REF2 (B.E.)
(kcal/mol)(kcal/mol)
1H + HCl -> H2 + Cl Vf  5.705.70
2 Vr  7.868.70
3OH + H2 -> H2O + H Vf  4.905.10
4 Vr  21.2021.20
5CH3 + H2 -> CH4 + H Vf  12.1012.10
6 Vr  15.3015.30
7OH + CH4 -> H2O + CH3 Vf  6.506.70
8 Vr  19.6019.60
9H + H2 -> H2 + H Vf  9.609.60
10 Vr  9.609.60
11OH + NH3 -> H2O + NH2 Vf  3.003.20
12 Vr  12.7012.70
13HCl + CH3 -> CH4 + Cl Vf  1.701.70
14 Vr  7.067.90
15OH + C2H6 -> H2O + C2H5 Vf  3.203.40
16 Vr  19.9019.90
17F + H2 -> HF + H Vf  1.421.80
18 Vr  33.4033.40
19O + CH4 -> OH + CH3 Vf  13.4713.70
20 Vr  7.908.10
21H + PH3 -> H2 + PH2 Vf  3.103.10
22 Vr  23.2023.20
23H + HO -> H2 + O Vf  10.5010.70
24 Vr  12.8713.10
25H + H2S -> H2 + HS Vf  3.503.50
26 Vr  16.7617.30
27O + HCl -> OH + Cl Vf  9.579.80
28 Vr  9.3610.40
29CH3 + NH2 -> CH4 + NH Vf  8.008.00
30 Vr  22.4022.40
31C2H5 + NH2 -> C2H6 + NH Vf  7.507.50
32 Vr  18.3018.30
33NH2 + C2H6 -> NH3 + C2H5 Vf  10.4010.40
34 Vr  17.4017.40
35NH2 + CH4 -> NH3 + CH3 Vf  14.5014.50
36 Vr  17.8017.80
37s-trans cis-C5H8 -> s-trans cis-C5H8 Vf  38.4038.40
38 Vr  38.4038.40

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