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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 | 2.398 |
---|---|---|
G3 | 2.487 | |
G3B3 | 2.464 | |
G4 | 2.373 | |
CBS-Q | 2.547 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.322 | 2.305 | 3.361 | 2.357 | 3.144 | 2.993 | 2.052 | ||
density functional | B3LYP | 3.546 | 2.808 | 3.543 | 2.813 | 3.280 | 3.162 | 2.613 | ||
PBEPBE | 2.374 | |||||||||
Moller Plesset perturbation | MP2 | 2.896 | 2.137 | 2.987 | 2.223 | 2.563 | 2.484 | 2.111 |