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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.
| | 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.