III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for S3 (Sulfur trimer)
Experimental Electron Affinity is 2.093 ± 0.025 eVPlease 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 | 2.318 |
---|---|---|
G3 | 2.419 | |
G3B3 | 2.384 | |
G4 | 2.394 | |
CBS-Q | 2.491 |
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 | 2.690 | 2.715 | 2.340 | ||||||
density functional | B3LYP | 3.339 | 2.640 | 3.323 | 2.632 | 3.284 | 3.122 | 2.390 | ||
PBEPBE | 2.166 | |||||||||
Moller Plesset perturbation | MP2 | 1.883 | 1.907 | 1.930 |