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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 | |
| semi-empirical | PM6 | |
|---|---|---|
| composite | G3MP2 | -0.761 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -1.314 | -1.786 | -1.225 | -1.689 | -1.337 | -1.336 | -1.658 | ||
| density functional | BLYP | -0.950 | ||||||||
| B1B95 | -1.073 | |||||||||
| B3LYP | -0.809 | -1.141 | -0.653 | -0.949 | -0.878 | -0.885 | -0.841 | |||
| B3LYPultrafine | -0.841 | |||||||||
| B3PW91 | -0.857 | |||||||||
| mPW1PW91 | -0.885 | |||||||||
| M06-2X | -0.982 | |||||||||
| PBEPBE | -0.875 | |||||||||
| PBEPBEultrafine | -0.875 | |||||||||
| PBE1PBE | -0.907 | |||||||||
| HSEh1PBE | -0.898 | |||||||||
| TPSSh | -0.928 | |||||||||
| wB97X-D | -0.903 | -1.243 | -0.768 | -1.076 | -0.948 | -0.954 | -0.972 | |||
| B97D3 | -0.940 | |||||||||
| Moller Plesset perturbation | MP2 | -1.563 | -1.753 | -1.443 | -1.593 | -1.623 | -1.625 | -1.252 | ||
| MP2=FULL | -1.260 | |||||||||
| MP3 | -1.206 | |||||||||
| MP3=FULL | -1.214 | |||||||||
| B2PLYP | -1.054 | |||||||||
| B2PLYP=FULL | -1.057 | |||||||||
| Quadratic configuration interaction | QCISD | -1.221 | ||||||||
| Coupled Cluster | CCD | -1.227 | ||||||||
| CCSD | -1.218 | |||||||||
| CCSD=FULL | -1.227 |