| |
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 > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| composite | G2 | 5.852 |
|---|---|---|
| G3 | 5.946 | |
| G3B3 | 5.903 | |
| G4 | 5.907 | |
| CBS-Q | 5.910 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 4.822 | 5.035 | 4.983 | ||||||
| density functional | B3LYP | 5.708 | 5.763 | 5.906 | 5.983 | 5.790 | 5.750 | 5.938 | ||
| PBEPBE | 6.004 | |||||||||
| wB97X-D | 5.443 | 5.546 | 5.620 | 5.747 | 5.571 | 5.560 | ||||
| Moller Plesset perturbation | MP2 | 5.067 | 5.182 | 5.308 | 5.517 |