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.

			REF1	REF2 (B.E.)
			(kcal/mol)	(kcal/mol)
1	H + N2O -> OH + N2	Vf	17.13	17.13
2		Vr	82.27	82.47
3	H + FH -> HF + H	Vf	42.18	42.18
4		Vr	42.18	42.18
5	H + ClH -> HCl + H	Vf	18.00	18.00
6		Vr	18.00	18.00
7	H + FCH3 -> HF + CH3	Vf	30.38	30.38
8		Vr	57.02	57.02
9	H + F2 -> HF + F	Vf	2.27	2.27
10		Vr	105.80	105.80
11	CH3 + FCl -> CH3F + Cl	Vf	6.75	6.75
12		Vr	59.16	60.00
13	F- + CH3F -> FCH3 + F-	Vf	-0.34	-0.34
14		Vr	-0.34	-0.34
15	F-...CH3F -> FCH3...F-	Vf	13.38	13.38
16		Vr	13.38	13.38
17	Cl- + CH3Cl -> ClCH3 + Cl-	Vf	3.10	3.10
18		Vr	3.10	3.10
19	Cl-...CH3Cl -> ClCH3...Cl-	Vf	13.41	13.41
20		Vr	13.41	13.41
21	F- + CH3Cl -> FCH3 + Cl-	Vf	-12.54	-12.54
22		Vr	20.11	20.11
23	F-...CH3Cl -> FCH3...Cl-	Vf	3.44	3.44
24		Vr	29.42	29.42
25	OH- + CH3F -> HOCH3 + F-	Vf	-2.44	-2.44
26		Vr	17.66	17.66
27	OH-...CH3F -> HOCH3...F-	Vf	10.96	10.96
28		Vr	47.20	47.20
29	H + N2 -> HN2	Vf	14.36	14.36
30		Vr	10.61	10.61
31	H + CO -> HCO	Vf	3.17	3.17
32		Vr	22.68	22.68
33	H + C2H4 -> CH3CH2	Vf	1.72	1.72
34		Vr	41.75	41.75
35	CH3 + C2H4 -> CH3CH2CH2	Vf	6.85	6.85
36		Vr	32.97	32.97
37	HCN -> HNC	Vf	48.07	48.07
38		Vr	32.82	32.82

Subsets:

HATBH12/08 data: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12.

NSBH16/08 data: 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28.

UABH10/08 data: 29, 30, 31, 32, 33, 34, 35, 36, 37, 38.

DBH24/08 data: 1, 2, 5, 6, 11, 12, 19, 20, 23, 24, 25, 26, 29, 30, 33, 34, 37, 38 plus 7, 8, 23, 24, 25, 26 in HTBH38/08.