III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for HO2 (Hydroperoxy radical)
Experimental Electron Affinity is 1.078 ± 0.006 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 | 1.152 |
---|---|---|
G3 | 1.092 | |
G3B3 | 1.101 | |
G4 | 1.137 | |
CBS-Q | 1.145 |
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 | -0.179 | -0.775 | -0.157 | -0.730 | -0.255 | -0.253 | -0.737 | ||
density functional | B3LYP | 0.680 | 0.258 | 0.750 | 0.359 | 0.588 | 0.582 | 0.632 | ||
PBEPBE | 0.429 | |||||||||
Moller Plesset perturbation | MP2 | 0.730 | 0.369 | 0.842 | 0.484 | 0.662 | 0.668 | 0.796 |