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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 | 2.060 |
---|---|---|
G3B3 | 2.182 | |
G4 | 2.181 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
density functional | B3LYP | 1.820 | 1.606 | 1.965 | 1.776 | 1.932 | 1.929 | 1.994 | ||
PBEPBE | 2.024 | |||||||||
Moller Plesset perturbation | MP2 | 2.117 | 2.288 | 2.296 |