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 | G4 | -0.953 |
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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 | -2.314 | -1.809 | -0.141 | ||||||||||
density functional | BLYP | -1.879 | ||||||||||||
B3LYP | -1.044 | |||||||||||||
B3LYPultrafine | -0.370 | |||||||||||||
M06-2X | -2.363 | |||||||||||||
PBE1PBE | -1.736 | |||||||||||||
TPSSh | -1.691 | -0.888 | -1.724 | -1.249 | ||||||||||
wB97X-D | -2.275 | -1.782 | -0.964 | -1.497 | -1.185 | -1.005 | -1.357 | |||||||
B97D3 | -2.244 | -1.775 | -0.888 | -1.452 | -1.339 | -1.125 | -1.297 | |||||||
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 | -2.327 | -1.887 | -1.946 | ||||||||||
MP3 | -2.444 | |||||||||||||
MP3=FULL | -2.474 | -1.575 | ||||||||||||
B2PLYP | -1.488 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -2.394 | ||||||||||||
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 | -1.804 | ||||||||
density functional | B3LYP | -1.048 | ||||||||
PBEPBE | -1.066 | |||||||||
Moller Plesset perturbation | MP2 | -1.755 |