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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 | G3B3 | 2.134 |
---|---|---|
G4 | 2.213 |
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 | 1.701 | 2.218 | 2.024 | ||||||||||
density functional | BLYP | 1.512 | ||||||||||||
B3LYP | 2.674 | |||||||||||||
B3LYPultrafine | 2.662 | |||||||||||||
M06-2X | 0.942 | 1.659 | ||||||||||||
PBE1PBE | 1.714 | |||||||||||||
HSEh1PBE | 1.392 | 1.728 | 2.597 | 2.200 | ||||||||||
TPSSh | 1.697 | 2.570 | 1.501 | 2.190 | ||||||||||
wB97X-D | 1.101 | 1.731 | 2.590 | 2.301 | 2.503 | -63.745 | 2.161 | 2.434 | ||||||
B97D3 | 1.334 | 1.712 | 2.695 | 2.363 | 2.635 | 2.610 | 2.286 | 2.620 | ||||||
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 | 1.106 | 1.528 | 1.920 | ||||||||||
MP3=FULL | 1.211 | 2.137 | ||||||||||||
MP4 | 1.641 | |||||||||||||
B2PLYP | 1.513 | 2.047 | ||||||||||||
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 | 1.933 | ||||||||
density functional | B3LYP | 2.469 | ||||||||
PBEPBE | 2.303 | |||||||||
Moller Plesset perturbation | MP2 | 1.848 |