SRMBE13

Single Reference Metal Bond Energies

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained from experiment.
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:
Peverati, R.; Truhlar, D. G. J. Phys. Chem. Lett. 2012, 3, 117-124.
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]

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	Ag2	38.30	38.30
2	AgH	54.00	54.00
3	alcl	121.56	121.56
4	CoH	45.97	45.60
5	CrCH3+	28.80	28.80
6	Cu2	47.20	47.20
7	CuAg	40.70	40.70
8	CuH2O+	38.80	38.80
9	FeH	37.02	36.90
10	LiCl	114.88	113.90
11	LiO	82.14	82.00
12	VCO+	28.20	28.20
13	Zr2	74.10	70.80

Subsets:

MBE18 data: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 plus 6, 7, 8, 9, 10 in MRBE10.

TMBE15 data: 1, 2, 4, 5, 6, 7, 8, 9, 12, 13 plus 6, 7, 8, 9, 10 in MRBE10.