III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for NCl (nitrogen monochloride)
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 | 0.687 |
G3 | 0.659 | |
G3B3 | 0.612 | |
G4 | 0.673 | |
CBS-Q | 0.725 |
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 | -0.588 | -0.753 | -0.587 | -0.722 | -0.731 | -0.793 | -0.784 | ||
density functional | B3LYP | 0.805 | 0.316 | 0.834 | 0.365 | 0.740 | 0.699 | 0.477 | ||
PBEPBE | 0.320 | |||||||||
Moller Plesset perturbation | MP2 | 0.302 | -0.128 | 0.393 | -0.024 | 0.253 | 0.244 | 0.309 |