| |
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 | |
| aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|
| hartree fock | HF | -1.119 | -0.939 | -0.870 |
| density functional | BLYP | -0.692 | -0.578 | |
| B1B95 | -0.822 | -0.622 | ||
| B3LYP | -0.674 | -0.553 | -0.499 | |
| B3LYPultrafine | -0.675 | -0.550 | ||
| B3PW91 | -0.659 | -0.532 | ||
| mPW1PW91 | -0.692 | -0.557 | ||
| M06-2X | -0.843 | |||
| PBEPBE | -0.596 | -0.478 | ||
| PBEPBEultrafine | -0.595 | -0.479 | ||
| PBE1PBE | -0.697 | -0.563 | ||
| HSEh1PBE | -0.660 | -0.525 | ||
| TPSSh | -0.723 | |||
| wB97X-D | -1.157 | -0.788 | ||
| B97D3 | -0.673 | -0.483 | -0.374 | |
| aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
| Moller Plesset perturbation | MP2 | -1.022 | -0.863 | |
| MP2=FULL | -1.023 | |||
| MP4 | -1.008 | -0.851 | ||
| MP4=FULL | -1.009 | -0.853 | ||
| B2PLYP=FULLultrafine | -0.737 | |||
| aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
| Quadratic configuration interaction | QCISD | -1.024 | ||
| QCISD(T) | -1.011 | -0.852 | ||
| Coupled Cluster | CCD | -1.039 | -0.875 | |
| CCSD | -1.028 | |||
| CCSD=FULL | -1.028 | |||
| CCSD(T) | -1.013 | -0.796 | ||
| CCSD(T)=FULL | -1.013 | -0.794 | ||
| aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |