III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for PN (Phosphorus mononitride)
Please note! These calculated electron affinity 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.Electron Affinities in eV
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 0.021 |
G3 | 0.124 | |
G3B3 | 0.054 | |
G4 | 0.130 | |
CBS-Q | 0.225 |
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 | 0.785 | -0.141 | 0.803 | -0.111 | 0.464 | 0.413 | -0.433 | ||
density functional | B3LYP | 0.303 | -0.042 | 0.292 | -0.018 | -0.019 | -0.065 | 0.013 | ||
PBEPBE | -0.058 | |||||||||
Moller Plesset perturbation | MP2 | -2.352 | -1.763 | -2.378 | -1.739 | -2.685 | -2.693 | -0.647 |