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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 2.003 |
G3 | 2.065 | |
G3B3 | 2.079 | |
G3MP2 | 2.076 | |
G4 | 2.040 | |
CBS-Q | 2.090 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.645 | 0.629 | 0.704 | 0.687 | 0.311 | 0.188 | -2957.637 | ||
density functional | B3LYP | 1.810 | 1.805 | 1.830 | 1.825 | 1.420 | 1.297 | -2959.028 | ||
PBEPBE | -2957.544 | |||||||||
wB97X-D | 1.824 | 1.819 | 1.864 | 1.859 | 1.500 | 1.405 | ||||
Moller Plesset perturbation | MP2 | 0.966 | 1.108 | 1.087 | 1.208 | 0.532 | 0.473 | -2958.622 |