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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 | 1.682 |
---|---|---|
G3 | 1.769 | |
G3B3 | 1.584 | |
CBS-Q | 1.756 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -3.113 | -3.289 | -3.081 | -3.237 | -3.218 | -3.219 | -3.349 | ||
density functional | B3LYP | 0.688 | 0.551 | 0.720 | 0.599 | 0.881 | 0.870 | 0.754 | ||
PBEPBE | -1.224 | |||||||||
Moller Plesset perturbation | MP2 | 1.371 | 1.523 | 1.598 | 1.690 | 1.525 | 1.550 | 1.724 |