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AE17
Atomic Energies
The data of this database are calculated by means of single-point calculations of the first seventeen atoms.
The input files are available to download below:
>> g09 inputs <<
For published work employing this database, please cite at least one of these articles:
Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215-241.
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:
Chakravorty, S.; Gwaltney, S.; Davidson, E. R.; Parpia, F.; Fischer, C. Phys. Rev. A 1993, 47, 3649-3670.
Notice that the best estimates (B.E.) for this database are provided in atomic units (A.U.)
| | B.E. (A.U.) |
| | Eh |
| 1 | H | -0.50000 |
| 2 | He | -2.90372 |
| 3 | Li | -7.47806 |
| 4 | Be | -14.66736 |
| 5 | B | -24.65391 |
| 6 | C | -37.84500 |
| 7 | N | -54.58920 |
| 8 | O | -75.06730 |
| 9 | F | -99.73390 |
| 10 | Ne | -128.93760 |
| 11 | Na | -162.25460 |
| 12 | Mg | -200.05300 |
| 13 | Al | -242.34600 |
| 14 | Si | -289.35900 |
| 15 | P | -341.25900 |
| 16 | S | -398.11000 |
| 17 | Cl | -460.14800 |