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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| semi-empirical | PM6 | |
|---|---|---|
| composite | G2 | 2.336 |
| G3 | 2.351 | |
| G3B3 | 2.353 | |
| G3MP2 | 2.348 | |
| G4 | 2.356 | |
| CBS-Q | 2.367 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.140 | 1.157 | 0.849 | 1.289 | 0.951 | 1.022 | |||
| density functional | LSDA | 2.714 | ||||||||
| BLYP | 1.856 | 1.964 | ||||||||
| B1B95 | 1.895 | 1.986 | ||||||||
| B3LYP | 2.107 | 2.133 | 1.751 | 2.333 | 2.021 | 2.118 | ||||
| B3LYPultrafine | 2.021 | 2.118 | ||||||||
| B3PW91 | 2.028 | 2.115 | ||||||||
| mPW1PW91 | 1.985 | 2.072 | ||||||||
| M06-2X | 1.934 | 2.050 | ||||||||
| PBEPBE | 1.961 | 2.062 | ||||||||
| PBEPBEultrafine | 1.961 | 2.062 | ||||||||
| PBE1PBE | 1.961 | 2.050 | ||||||||
| HSEh1PBE | 1.978 | 2.067 | ||||||||
| TPSSh | 1.984 | 2.067 | ||||||||
| wB97X-D | 2.127 | 2.149 | 1.835 | 2.314 | 2.006 | 2.098 | ||||
| B97D3 | 1.935 | 2.032 | ||||||||
| Moller Plesset perturbation | MP2 | 1.422 | 1.444 | 1.018 | 1.603 | 1.923 | 2.011 | |||
| MP2=FULL | 1.922 | 2.006 | ||||||||
| MP3 | 1.864 | 1.947 | ||||||||
| MP3=FULL | 1.859 | 1.937 | ||||||||
| MP4 | 1.899 | 1.985 | ||||||||
| MP4=FULL | 1.897 | 1.980 | ||||||||
| B2PLYP | 1.926 | 2.019 | ||||||||
| B2PLYP=FULL | 1.925 | 2.017 | ||||||||
| B2PLYP=FULLultrafine | 1.925 | 2.017 | ||||||||
| Configuration interaction | CID | 1.705 | 1.765 | |||||||
| CISD | 1.698 | 1.758 | ||||||||
| Quadratic configuration interaction | QCISD | 1.824 | 1.902 | |||||||
| QCISD(T) | 1.876 | 1.958 | ||||||||
| QCISD(T)=FULL | 1.872 | 1.951 | ||||||||
| Coupled Cluster | CCD | 1.831 | 1.910 | |||||||
| CCSD | 1.824 | 1.903 | ||||||||
| CCSD=FULL | 1.819 | 1.894 | ||||||||
| CCSD(T) | 1.876 | 1.959 | ||||||||
| CCSD(T)=FULL | 1.872 | 1.952 |