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NHTBH38/08

Non-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, 12868-12886.
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 + N2O -> OH + N2 Vf 17.1317.13
2 Vr 82.2782.47
3H + FH -> HF + H Vf 42.1842.18
4 Vr 42.1842.18
5H + ClH -> HCl + H Vf 18.0018.00
6 Vr 18.0018.00
7H + FCH3 -> HF + CH3 Vf 30.3830.38
8 Vr 57.0257.02
9H + F2 -> HF + F Vf 2.272.27
10 Vr 105.80105.80
11CH3 + FCl -> CH3F + Cl Vf 6.756.75
12 Vr 59.1660.00
13F- + CH3F -> FCH3 + F- Vf -0.34-0.34
14 Vr -0.34-0.34
15F-...CH3F -> FCH3...F- Vf 13.3813.38
16 Vr 13.3813.38
17Cl- + CH3Cl -> ClCH3 + Cl- Vf 3.103.10
18 Vr 3.103.10
19Cl-...CH3Cl -> ClCH3...Cl- Vf 13.4113.41
20 Vr 13.4113.41
21F- + CH3Cl -> FCH3 + Cl- Vf -12.54-12.54
22 Vr 20.1120.11
23F-...CH3Cl -> FCH3...Cl- Vf 3.443.44
24 Vr 29.4229.42
25OH- + CH3F -> HOCH3 + F- Vf -2.44-2.44
26 Vr 17.6617.66
27OH-...CH3F -> HOCH3...F- Vf 10.9610.96
28 Vr 47.2047.20
29H + N2 -> HN2 Vf 14.3614.36
30 Vr 10.6110.61
31H + CO -> HCO Vf 3.173.17
32 Vr 22.6822.68
33H + C2H4 -> CH3CH2 Vf 1.721.72
34 Vr 41.7541.75
35CH3 + C2H4 -> CH3CH2CH2 Vf 6.856.85
36 Vr 32.9732.97
37HCN -> HNC Vf 48.0748.07
38 Vr 32.8232.82

Subsets: