| ^ v | ^ | ^ | ||
| 2s | 2p | |||
The units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other.
| Atom | State | Energy (H)* | Level |
|---|---|---|---|
| H | 2S | -0.4979719495 | TZVP |
| Li | 2S | DZVP2 | |
| Be | 1S | DZVP2 | |
| B | 2P | -24.6500644345 | TZVP |
| C | 3P | -37.8479847116 | TZVP |
| N | 4S | -54.5972278527 | TZVP |
| O | 3P | -75.0872181078 | TZVP |
| F | 2P | -99.7611849673 | TZVP |
| Al | 2P | TZVP | |
| Si | 3P | TZVP | |
| P | 4S | -341.2904983952 | TZVP |
| S | 3P | TZVP | |
| Cl | 2P | TZVP |
(* calculated using density function theory at the LSDA/VWN scf level with the Becke exchange and Perdew 86 correlation non-local corrections applied as a perturbation at the end of the calculation)