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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 | 0.021 |
---|---|---|
G3 | 0.124 | |
G3B3 | 0.054 | |
G4 | 0.130 | |
CBS-Q | 0.225 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.785 | -0.141 | 0.803 | -0.111 | 0.464 | 0.413 | -0.433 | ||
density functional | B3LYP | 0.303 | -0.042 | 0.292 | -0.018 | -0.019 | -0.065 | 0.013 | ||
PBEPBE | -0.058 | |||||||||
Moller Plesset perturbation | MP2 | -2.352 | -1.763 | -2.378 | -1.739 | -2.685 | -2.693 | -0.647 |