Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G3B3 | 2.534 |
---|---|---|
G4 | 2.480 |
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 | 2.216 | 2.397 | 2.272 | ||||||||||
density functional | BLYP | 2.354 | ||||||||||||
B3LYP | 2.924 | |||||||||||||
B3LYPultrafine | 2.869 | |||||||||||||
M06-2X | 2.162 | 2.457 | ||||||||||||
PBE1PBE | 2.460 | |||||||||||||
HSEh1PBE | 2.885 | 2.474 | 2.832 | 2.548 | ||||||||||
TPSSh | 2.485 | 2.836 | 2.264 | 2.570 | ||||||||||
wB97X-D | 2.238 | 2.492 | 2.838 | 2.908 | 2.763 | -64.302 | 2.547 | 2.654 | ||||||
B97D3 | 2.791 | 2.517 | 2.955 | 3.008 | 2.806 | 2.878 | 2.691 | 2.830 | ||||||
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 | 2.055 | 2.387 | 2.293 | ||||||||||
MP3=FULL | 2.038 | 2.416 | ||||||||||||
B2PLYP | 2.333 | 2.483 | ||||||||||||
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 | 2.173 | ||||||||
density functional | B3LYP | 2.700 | ||||||||
PBEPBE | 2.474 | |||||||||
Moller Plesset perturbation | MP2 | 2.233 |