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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 | -0.143 |
---|---|---|
G3 | -0.216 | |
G3B3 | -0.204 | |
CBS-Q | -0.219 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -2.309 | -2.174 | -2.107 | -1.986 | -2.298 | -2.296 | -1.921 | ||
density functional | B3LYP | -1.112 | -0.976 | -0.806 | -0.673 | -1.104 | -1.102 | -0.484 | ||
PBEPBE | -0.470 | |||||||||
Moller Plesset perturbation | MP2 | -1.529 | -1.290 | -1.237 | -1.013 | -1.515 | -1.509 | -0.509 |