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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 | -0.089 |
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 | -2.112 | -1.038 | -0.237 | ||||||||||
density functional | BLYP | -1.641 | ||||||||||||
B3LYP | -0.584 | |||||||||||||
B3LYPultrafine | -0.096 | |||||||||||||
M06-2X | -1.504 | |||||||||||||
PBE1PBE | -1.402 | |||||||||||||
TPSSh | -1.298 | -0.228 | -1.263 | -0.485 | ||||||||||
wB97X-D | -1.245 | -1.485 | -0.359 | -0.764 | -0.560 | -0.359 | -0.634 | -0.258 | ||||||
B97D3 | -1.307 | -1.548 | -0.336 | -0.813 | -0.332 | -0.578 | -0.652 | -0.182 | ||||||
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 | -1.964 | -1.116 | -1.133 | ||||||||||
MP2=FULL | -0.396 | |||||||||||||
MP3 | -2.044 | |||||||||||||
MP3=FULL | -1.986 | -0.669 | ||||||||||||
MP4 | -0.358 | |||||||||||||
B2PLYP | -0.781 | |||||||||||||
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 | -1.147 | ||||||||
density functional | B3LYP | -0.725 | ||||||||
PBEPBE | -0.667 | |||||||||
Moller Plesset perturbation | MP2 | -1.042 |