III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for H2 (Hydrogen diatomic)
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 | AM1 | |
---|---|---|
PM3 | ||
composite | G2 | -3.413 |
G3 | -3.051 | |
G3B3 | -3.097 | |
G4 | -3.155 | |
CBS-Q | -3.051 |
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 | -4.989 | -4.989 | -3.644 | -3.644 | -4.989 | -4.989 | -3.680 | ||
density functional | B3LYP | -4.465 | -4.465 | -3.061 | -3.061 | -4.465 | -4.465 | -3.101 | ||
PBEPBE | -3.123 | |||||||||
Moller Plesset perturbation | MP2 | -5.189 | -5.189 | -3.746 | -3.746 | -5.189 | -5.189 | -3.589 |