XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for NaH (sodium hydride)
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.Ionization Energies in eV
semi-empirical | PM3 | |
---|---|---|
composite | G3 | 6.886 |
G3B3 | 6.892 | |
G4 | 6.921 | |
CBS-Q | 6.922 |
Ionization Energies in eV
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.610 | 5.644 | 5.675 | 5.708 | 5.613 | 5.681 | 5.758 | ||
density functional | B3LYP | 6.870 | 6.891 | 6.920 | 6.945 | 6.867 | 7.188 | 7.241 | ||
PBEPBE | 7.037 | |||||||||
Moller Plesset perturbation | MP2 | 6.078 |