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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 | 1.214 |
---|---|---|
G3 | 1.294 | |
G3B3 | 1.137 | |
G4 | 1.105 | |
CBS-Q | 1.282 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.364 | 0.926 | 1.398 | 0.965 | 1.201 | 1.132 | -1.139 | ||
density functional | B3LYP | 1.831 | 1.235 | 1.838 | 1.255 | 1.486 | -0.026 | |||
PBEPBE | -0.151 | |||||||||
Moller Plesset perturbation | MP2 | 1.695 | 1.115 | 1.774 | 1.157 | 1.485 | 1.408 | -0.269 |