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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 | 0.356 |
G3 | 0.388 | |
G3B3 | 0.391 | |
G4 | 0.404 | |
CBS-Q | 0.341 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.273 | -0.300 | -0.179 | -0.204 | -0.417 | -0.625 | -1.560 | ||
density functional | B3LYP | 0.097 | 0.087 | 0.147 | 0.137 | -0.032 | -0.287 | -0.707 | ||
PBEPBE | -0.703 | |||||||||
wB97X-D | 0.035 | 0.035 | 0.129 | 0.137 | -0.077 | -0.218 | ||||
Moller Plesset perturbation | MP2 | -0.332 | -0.172 | -0.222 | -0.064 | -0.505 | -0.712 | -0.923 |