III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for BH4 (borohydride)
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
composite | G2 | 3.182 |
---|---|---|
G3 | 3.146 | |
G3B3 | 3.154 | |
G4 | 3.172 | |
CBS-Q | 3.159 |
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 | 2.188 | 2.090 | 2.457 | 2.393 | 2.340 | 2.347 | 2.215 | ||
density functional | B3LYP | 2.919 | 2.840 | 3.188 | 3.137 | 3.067 | 3.066 | 3.108 | ||
PBEPBE | 2.934 | |||||||||
wB97X-D | 2.972 | 2.893 | 3.249 | 3.204 | 3.117 | 3.119 | ||||
Moller Plesset perturbation | MP2 | 2.510 | 2.463 | 2.830 | 2.820 | 2.675 | 2.682 | 3.029 |