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.

			REF1	REF2 (B.E.)
			(kcal/mol)	(kcal/mol)
1	H + HCl -> H2 + Cl	Vf	5.70	5.70
2		Vr	7.86	8.70
3	OH + H2 -> H2O + H	Vf	4.90	5.10
4		Vr	21.20	21.20
5	CH3 + H2 -> CH4 + H	Vf	12.10	12.10
6		Vr	15.30	15.30
7	OH + CH4 -> H2O + CH3	Vf	6.50	6.70
8		Vr	19.60	19.60
9	H + H2 -> H2 + H	Vf	9.60	9.60
10		Vr	9.60	9.60
11	OH + NH3 -> H2O + NH2	Vf	3.00	3.20
12		Vr	12.70	12.70
13	HCl + CH3 -> CH4 + Cl	Vf	1.70	1.70
14		Vr	7.06	7.90
15	OH + C2H6 -> H2O + C2H5	Vf	3.20	3.40
16		Vr	19.90	19.90
17	F + H2 -> HF + H	Vf	1.42	1.80
18		Vr	33.40	33.40
19	O + CH4 -> OH + CH3	Vf	13.47	13.70
20		Vr	7.90	8.10
21	H + PH3 -> H2 + PH2	Vf	3.10	3.10
22		Vr	23.20	23.20
23	H + HO -> H2 + O	Vf	10.50	10.70
24		Vr	12.87	13.10
25	H + H2S -> H2 + HS	Vf	3.50	3.50
26		Vr	16.76	17.30
27	O + HCl -> OH + Cl	Vf	9.57	9.80
28		Vr	9.36	10.40
29	CH3 + NH2 -> CH4 + NH	Vf	8.00	8.00
30		Vr	22.40	22.40
31	C2H5 + NH2 -> C2H6 + NH	Vf	7.50	7.50
32		Vr	18.30	18.30
33	NH2 + C2H6 -> NH3 + C2H5	Vf	10.40	10.40
34		Vr	17.40	17.40
35	NH2 + CH4 -> NH3 + CH3	Vf	14.50	14.50
36		Vr	17.80	17.80
37	s-trans cis-C5H8 -> s-trans cis-C5H8	Vf	38.40	38.40
38		Vr	38.40	38.40

Subsets:

DBH24/08 data: 7, 8, 23, 24, 25, 26 plus 1, 2, 5, 6, 11, 12, 19, 20, 23, 24, 25, 26, 29, 30, 33, 34, 37, 38 in NHTBH38/08.