Atomic Energies

The table gives the atomic energies of the atoms 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.

AtomStateEnergy (H)*Level
H 2S-0.4979719495TZVP
Li 2S DZVP2
Be 1S DZVP2
B 2P-24.6500644345TZVP
C 3P -37.8479847116TZVP
N 4S-54.5972278527TZVP
O 3P-75.0872181078TZVP
F 2P -99.7611849673TZVP
Al 2P TZVP
Si 3P TZVP
P 4S-341.2904983952TZVP
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)

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