![]() |
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 | G3B3 | 2.491 |
---|---|---|
G4 | 2.479 |
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 | 0.847 | 0.992 | 1.052 | ||||||||||
density functional | BLYP | 1.177 | ||||||||||||
B3LYP | 1.699 | |||||||||||||
B3LYPultrafine | 2.756 | |||||||||||||
M06-2X | 1.324 | 1.602 | ||||||||||||
PBE1PBE | 1.451 | |||||||||||||
HSEh1PBE | 1.731 | 1.441 | 1.769 | 1.594 | ||||||||||
TPSSh | 1.429 | 1.746 | 1.329 | 1.580 | ||||||||||
wB97X-D | 1.350 | 1.518 | 1.837 | 1.793 | 1.707 | 1.837 | 1.659 | 1.805 | ||||||
B97D3 | 1.420 | 1.253 | 1.659 | 1.608 | 1.641 | 1.515 | 1.478 | 1.656 | ||||||
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 | 0.974 | 1.291 | 1.192 | ||||||||||
MP3=FULL | 1.024 | 1.383 | ||||||||||||
B2PLYP | 1.236 | 1.517 | ||||||||||||
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 | 0.881 | ||||||||
density functional | B3LYP | 1.631 | ||||||||
PBEPBE | 1.487 | |||||||||
Moller Plesset perturbation | MP2 | 1.432 |