| ^ 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.
| Ion | State | Energy (H)* | Level |
|---|---|---|---|
| Li+ | 1S | -7.2757652742 | DZVP2 |
| Be2+ | 1S | -13.6468130047 | DZVP2 |
| B3+ | 1S | -22.0217068446 | TZVP |
| Na+ | 1S | -162.0722050598 | DZVP |
| Mg2+ | 1S | -199.2183359906 | DZVP |
| Al3+ | 1S | -240.4086134943 | TZVP |
| K+ | 1S | -599.7539444329 | DZVP |
| Ca2+ | 1S | -676.8816094991 | DZVP |
| Ga3+ | 1S | -1922.5595753630 | DZVP |
(* 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)