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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 | AM1 | |
|---|---|---|
| composite | G2 | -0.614 |
| G3 | -0.517 | |
| G3B3 | -0.523 | |
| G3MP2 | -0.478 | |
| CBS-Q | -0.531 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -0.210 | -0.792 | -0.116 | -0.670 | -0.602 | -0.595 | -0.975 | ||
| density functional | BLYP | -0.770 | ||||||||
| B1B95 | -0.948 | |||||||||
| B3LYP | -0.349 | -0.777 | -0.077 | -0.486 | -0.677 | -0.679 | -0.690 | |||
| B3LYPultrafine | -0.690 | |||||||||
| B3PW91 | -0.763 | |||||||||
| mPW1PW91 | -0.799 | |||||||||
| M06-2X | -0.850 | |||||||||
| PBEPBE | -0.803 | |||||||||
| PBEPBEultrafine | -0.803 | |||||||||
| PBE1PBE | -0.833 | |||||||||
| HSEh1PBE | -0.816 | |||||||||
| TPSSh | -0.689 | |||||||||
| wB97X-D | -0.446 | -0.916 | -0.202 | -0.642 | -0.738 | -0.740 | -0.871 | |||
| B97D3 | -0.837 | |||||||||
| Moller Plesset perturbation | MP2 | -0.450 | -0.904 | -0.307 | -0.752 | -0.939 | -0.881 | -1.055 | ||
| MP2=FULL | -1.071 | |||||||||
| B2PLYP | -0.894 | |||||||||
| B2PLYP=FULL | -0.898 | |||||||||
| B2PLYP=FULLultrafine | -0.898 | |||||||||
| Configuration interaction | CID | -1.143 | ||||||||
| CISD | -1.139 | |||||||||
| Quadratic configuration interaction | QCISD | -1.115 | ||||||||
| QCISD(T) | -1.107 | |||||||||
| QCISD(T)=FULL | -1.122 | |||||||||
| Coupled Cluster | CCD | -1.131 | ||||||||
| CCSD | -1.114 | |||||||||
| CCSD=FULL | -1.128 | |||||||||
| CCSD(T) | -1.107 | |||||||||
| CCSD(T)=FULL | -1.121 |