III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for Cl2 (Chlorine diatomic)
Experimental Electron Affinity is 2.5 ± 0.2 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
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 2.398 |
G3 | 2.487 | |
G3B3 | 2.464 | |
G4 | 2.373 | |
CBS-Q | 2.547 |
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 | 3.322 | 2.305 | 3.361 | 2.357 | 3.144 | 2.993 | 2.052 | ||
density functional | B3LYP | 3.546 | 2.808 | 3.543 | 2.813 | 3.280 | 3.162 | 2.613 | ||
PBEPBE | 2.374 | |||||||||
Moller Plesset perturbation | MP2 | 2.896 | 2.137 | 2.987 | 2.223 | 2.563 | 2.484 | 2.111 |