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 | G4 | -0.483 |
---|
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -2.530 | -2.590 | -2.375 | -2.464 | -2.238 | -2.229 | 0.076 | ||
density functional | B3LYP | 0.051 | -0.003 | 0.097 | 0.033 | 0.236 | 0.238 | 0.267 | ||
PBEPBE | 0.284 | |||||||||
Moller Plesset perturbation | MP2 | 0.584 | 0.646 | 0.524 | 0.570 | 0.848 | 0.852 | 0.111 |