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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 | 3.114 |
---|---|---|
G3 | 3.066 | |
G3B3 | 3.128 | |
G4 | 3.037 | |
CBS-Q | 3.024 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.889 | 1.427 | 1.949 | 1.529 | 1.835 | 1.723 | 2.179 | ||
density functional | B3LYP | 2.815 | 2.637 | 2.845 | 2.678 | 2.739 | 2.667 | 2.855 | ||
PBEPBE | 2.769 | |||||||||
Moller Plesset perturbation | MP2 | 2.697 | 2.689 | 2.853 | 2.839 | 2.565 | 2.577 | 2.865 |