| ^ 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- | 1S | -0.4979719495 | TZVP |
| N-3 | 1S | -53.6406062131 | TZVP |
| O-2 | 1S | -74.8074083064 | TZVP |
| F- | 1S | -99.8802011129 | TZVP |
| P-3 | 1S | -340.6657484333 | TZVP |
| S-2 | 1S | -398.0091041752 | TZVP |
| Cl- | 1S | -460.3075655482 | 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)