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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 | -3.413 |
---|---|---|
G3 | -3.051 | |
G3B3 | -3.097 | |
G4 | -3.155 | |
CBS-Q | -3.051 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -4.989 | -4.989 | -3.644 | -3.644 | -4.989 | -4.989 | -3.680 | ||
density functional | B3LYP | -4.465 | -4.465 | -3.061 | -3.061 | -4.465 | -4.465 | -3.101 | ||
PBEPBE | -3.123 | |||||||||
Moller Plesset perturbation | MP2 | -5.189 | -5.189 | -3.746 | -3.746 | -5.189 | -5.189 | -3.589 |