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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 | 0.502 |
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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 | -1.138 | -0.332 | 0.169 | ||||||||||
density functional | BLYP | 0.576 | ||||||||||||
B3LYP | 0.621 | |||||||||||||
B3LYPultrafine | 0.637 | |||||||||||||
M06-2X | 0.796 | -0.374 | ||||||||||||
PBE1PBE | 0.050 | |||||||||||||
HSEh1PBE | 0.858 | 0.047 | 1.139 | |||||||||||
TPSSh | 0.643 | 1.188 | 0.694 | 1.123 | ||||||||||
wB97X-D | 0.810 | 0.578 | 1.191 | 1.055 | 1.163 | 1.191 | 1.111 | 1.201 | ||||||
B97D3 | 1.143 | 0.828 | 1.468 | 1.336 | 1.484 | 1.472 | 1.403 | 1.507 | ||||||
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 | 0.351 | 1.017 | 0.137 | ||||||||||
MP2=FULL | 0.520 | |||||||||||||
MP3=FULL | 0.628 | 0.212 | ||||||||||||
MP4 | 0.329 | |||||||||||||
B2PLYP | -0.295 | 0.363 | ||||||||||||
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 | 0.028 | ||||||||
density functional | B3LYP | 1.227 | ||||||||
PBEPBE | 1.189 | |||||||||
Moller Plesset perturbation | MP2 | 1.114 |