![]() |
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 |
composite | G2 | 0.010 |
---|---|---|
G3 | 0.029 | |
G3B3 | -0.082 | |
G3MP2 | 0.013 | |
G4 | -0.039 | |
CBS-Q | 0.047 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.973 | -0.066 | 0.892 | -0.272 | 0.600 | 0.604 | -0.582 | ||
density functional | B3LYP | 0.633 | 0.007 | 0.642 | -0.021 | 0.315 | 0.308 | -0.178 | ||
PBEPBE | -0.421 | |||||||||
wB97X-D | 0.539 | -0.119 | 0.556 | -0.147 | 0.268 | 0.263 | ||||
Moller Plesset perturbation | MP2 | -1.599 | -1.505 | -1.490 | -1.366 | -1.798 | -1.795 | -1.243 |