III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for P (Phosphorus atom)
Experimental Electron Affinity is 0.74651 ± 0.0003 eVElectron Affinities in eV
semi-empirical | PM3 | |
---|---|---|
PM6 | ||
composite | G1 | 0.603 |
G2MP2 | 0.552 | |
G2 | 0.638 | |
G3 | 0.710 | |
G3B3 | 0.723 | |
G3MP2 | 0.657 | |
G4 | 0.687 | |
CBS-Q | 0.699 |
Electron Affinities in eV
Electron Affinities in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.804 | -0.722 | -0.743 | -0.660 | -1.307 | -1.267 | -0.640 | ||
density functional | B3LYP | 0.488 | 0.517 | 0.509 | 0.541 | -0.043 | -0.042 | 0.560 | ||
PBEPBE | 0.466 | |||||||||
Moller Plesset perturbation | MP2 | -0.555 | -0.369 | -0.437 | -0.278 | -1.144 | -1.042 | 0.014 |