Cation Energies

The table gives the energies of the cations in their ground state configurations. The superscript in the state corresponds to the multiplicity. For example, the ground state of carbon is 3P, or a triplet state as shown in the diagram:
^ v^  ^     
2s2p

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.

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

(* 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)

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