![]() |
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 | 0.765 |
---|---|---|
G3 | 0.677 | |
G3B3 | 0.698 | |
G4 | 0.722 | |
CBS-Q | 0.666 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.228 | -1.083 | -1.116 | -0.974 | -1.284 | -1.281 | -0.910 | ||
density functional | B3LYP | 0.121 | 0.217 | 0.290 | 0.374 | 0.027 | 0.028 | 0.503 | ||
PBEPBE | 0.453 | |||||||||
wB97X-D | 0.131 | 0.247 | 0.273 | 0.379 | 0.019 | 0.020 | ||||
Moller Plesset perturbation | MP2 | -0.049 | 0.172 | 0.139 | 0.306 | -0.133 | -0.124 | 0.707 |