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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.

REF1REF2 (B.E.)
(kcal/mol)(kcal/mol)
1Ag2 38.3038.30
2AgH 54.0054.00
3alcl121.56121.56
4CoH 45.9745.60
5CrCH3+ 28.8028.80
6Cu2 47.2047.20
7CuAg 40.7040.70
8CuH2O+ 38.8038.80
9FeH 37.0236.90
10LiCl 114.88113.90
11LiO 82.1482.00
12VCO+ 28.2028.20
13Zr2 74.1070.80

Subsets: