XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for V (Vanadium atom)
Experimental Ionization Energy is 6.746 ± 0.002 eVIonization Energies in eV
semi-empirical | PM6 | |
---|---|---|
composite | G1 | 6.952 |
G2MP2 | 6.742 | |
G2 | 6.972 | |
CBS-Q | 6.961 |
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 | 5.727 | 5.727 | 6.010 | 5.755 | 5.690 | ||||
density functional | B3LYP | 6.501 | 6.501 | 5.997 | 6.907 | 6.513 | ||||
PBEPBE | 6.284 | |||||||||
Moller Plesset perturbation | MP2 | 6.391 | 6.391 | 6.494 | 6.498 | 6.530 |