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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 | G4 | 0.088 |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.792 | 1.046 | 0.975 | |||||||||||
density functional | BLYP | 0.476 | |||||||||||||
B3LYP | 1.270 | ||||||||||||||
B3LYPultrafine | 0.051 | ||||||||||||||
M06-2X | 1.078 | 0.848 | |||||||||||||
PBE1PBE | 0.817 | ||||||||||||||
HSEh1PBE | 1.505 | 0.813 | 1.372 | 1.073 | |||||||||||
TPSSh | 0.812 | 1.360 | 0.724 | 1.075 | |||||||||||
wB97X-D | 1.067 | 0.835 | 1.376 | 1.189 | 1.267 | 1.376 | 1.071 | 1.293 | |||||||
B97D3 | 1.243 | 0.662 | 1.289 | 1.063 | 1.210 | 1.152 | 0.958 | 1.238 | |||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.443 | 0.805 | 0.905 | |||||||||||
MP2=FULL | 0.881 | ||||||||||||||
MP3=FULL | 0.447 | 0.985 | |||||||||||||
MP4 | 0.861 | ||||||||||||||
B2PLYP | 0.582 | 0.934 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.848 | ||||||||
density functional | B3LYP | 1.128 | ||||||||
PBEPBE | 1.022 | |||||||||
Moller Plesset perturbation | MP2 | 0.994 |