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 | 0.735 |
---|---|---|
G3 | 0.658 | |
G3B3 | 0.639 | |
G4 | 0.700 | |
CBS-Q | 0.696 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.596 | -1.447 | -1.443 | -1.294 | -1.632 | -1.629 | -1.149 | ||
density functional | B3LYP | -0.155 | -0.034 | 0.092 | 0.210 | -0.169 | -0.171 | 0.495 | ||
PBEPBE | 0.434 | |||||||||
Moller Plesset perturbation | MP2 | -0.950 | -0.650 | -0.700 | -0.403 | -0.949 | -0.940 | 0.169 |