![]() |
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 |
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 | -1.471 | -0.299 | |||||||||||
density functional | BLYP | -1.341 | ||||||||||||
B3LYP | -1.180 | |||||||||||||
M06-2X | -1.156 | |||||||||||||
TPSSh | -1.085 | -0.737 | -1.085 | -0.963 | ||||||||||
wB97X-D | -1.000 | -1.209 | -0.859 | -5.534 | -4.020 | -0.859 | -1.063 | -0.515 | ||||||
B97D3 | -1.060 | -1.228 | -0.767 | -5.255 | -0.907 | -3.907 | -1.058 | -0.464 | ||||||
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 | -1.626 | -6.191 | |||||||||||
MP3 | -1.642 | |||||||||||||
MP3=FULL | -1.645 | -0.995 | ||||||||||||
B2PLYP | -1.156 | |||||||||||||
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 | -1.334 | ||||||||
density functional | B3LYP | -1.072 | ||||||||
PBEPBE | -1.041 | |||||||||
Moller Plesset perturbation | MP2 | -1.256 |