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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 | 3.047 |
---|---|---|
G3 | 3.043 | |
G3B3 | 3.036 | |
G3MP2 | 2.947 | |
G4 | 3.067 | |
CBS-Q | 3.080 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.308 | 2.584 | 3.340 | 2.657 | 3.257 | 3.259 | 2.590 | ||
density functional | B3LYP | 3.422 | 2.944 | 3.502 | 3.079 | 3.294 | 3.287 | 3.366 | ||
PBEPBE | 3.126 | |||||||||
wB97X-D | 3.296 | 2.770 | 3.383 | 2.910 | 3.231 | 3.225 | ||||
Moller Plesset perturbation | MP2 | 2.721 | 2.349 | 2.798 | 2.462 | 2.571 | 2.573 | 2.548 |