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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 | PM6 |
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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 | -37.003 | -22.197 | -0.757 | ||||||||||
density functional | BLYP | -36.010 | ||||||||||||
B3LYP | -21.389 | -2.682 | ||||||||||||
B3LYPultrafine | -2.682 | |||||||||||||
M06-2X | -53.983 | |||||||||||||
PBE1PBE | -36.296 | |||||||||||||
TPSSh | -36.175 | -36.175 | -36.175 | -16.371 | ||||||||||
wB97X-D | -54.427 | -36.192 | -36.192 | -21.566 | -21.570 | -36.192 | -16.557 | -2.822 | ||||||
B97D3 | -54.418 | -36.096 | -36.096 | -21.414 | -19.746 | -21.418 | -16.423 | -2.854 | ||||||
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 | -37.308 | -22.326 | -22.339 | ||||||||||
MP3 | -37.397 | |||||||||||||
MP3=FULL | -37.386 | -37.397 | ||||||||||||
B2PLYP | -16.654 | |||||||||||||
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 | -22.197 | ||||||||
density functional | B3LYP | -21.389 | ||||||||
PBEPBE | -21.501 | |||||||||
Moller Plesset perturbation | MP2 | -22.202 |