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SSCE8
Solid-State Cohesive Energies
The data of this database are calculated at the optimized geometry for each method.
The input files are available to download below:
>> g09 inputs <<
For published work employing this database, please cite at least one of these articles:
Peverati, R.; Truhlar, D. G. J. Chem. Phys. 2011, 135, 191102.
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:
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 2, 364-382.
| | REF |
| | (eV) |
| 1 | C | 7.586 |
| 2 | Si | 4.682 |
| 3 | SiC | 6.489 |
| 4 | Ge | 3.906 |
| 5 | NaCl | 3.341 |
| 6 | NaF | 3.978 |
| 7 | LiCl | 3.591 |
| 8 | LiF | 4.471 |