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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 | 3.950 |
---|---|---|
G3 | 3.904 | |
G3B3 | 3.878 | |
G3MP2 | 3.931 | |
G4 | 3.946 | |
CBS-Q | 3.887 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.440 | 2.599 | 2.498 | 2.686 | 2.342 | 2.352 | 2.804 | ||
density functional | B3LYP | 3.558 | 3.546 | 3.645 | 3.654 | 3.452 | 3.447 | 3.908 | ||
PBEPBE | 3.594 | |||||||||
Moller Plesset perturbation | MP2 | 4.198 | 4.146 | 4.339 | 4.223 | 4.085 | 4.109 | 4.533 |