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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 |
semi-empirical | PM3 | |
---|---|---|
PM6 | ||
composite | G4 | -0.003 |
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -3.142 | -2.389 | -0.934 | ||||||||||
density functional | BLYP | -1.632 | ||||||||||||
B3LYP | -0.437 | |||||||||||||
B3LYPultrafine | 0.214 | |||||||||||||
M06-2X | -3.007 | |||||||||||||
PBE1PBE | -1.665 | |||||||||||||
TPSSh | -1.585 | -0.077 | -1.572 | -0.930 | ||||||||||
wB97X-D | -2.922 | -1.631 | -0.117 | -1.357 | -0.666 | -0.191 | -1.018 | -0.082 | ||||||
B97D3 | -3.002 | -1.698 | -0.017 | -1.372 | 0.001 | -0.647 | -1.019 | 0.057 | ||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -2.350 | -2.112 | -1.412 | ||||||||||
MP2=FULL | -0.619 | |||||||||||||
MP3 | -2.406 | |||||||||||||
MP3=FULL | -2.340 | -0.873 | ||||||||||||
MP4 | -0.480 | |||||||||||||
B2PLYP | -1.098 | |||||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -2.342 | ||||||||
density functional | B3LYP | -0.415 | ||||||||
PBEPBE | -0.460 | |||||||||
Moller Plesset perturbation | MP2 | -1.109 |