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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 |
composite | G2 | 2.647 |
---|---|---|
G3 | 2.591 | |
G3B3 | 2.609 | |
G4 | 2.603 | |
CBS-Q | 2.590 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.093 | 0.732 | 1.154 | 0.833 | 1.170 | 1.173 | 0.882 | ||
density functional | B3LYP | 2.450 | 2.102 | 2.549 | 2.236 | 2.565 | 2.560 | 2.450 | ||
PBEPBE | 2.464 | |||||||||
Moller Plesset perturbation | MP2 | 2.485 |