| |
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 | |
| semi-empirical | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G2 | 10.775 |
| G3 | 10.774 | |
| G3B3 | 10.778 | |
| G3MP2 | 10.767 | |
| G4 | 10.824 | |
| CBS-Q | 10.786 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 12.034 | 10.549 | 11.916 | 10.486 | 11.974 | 11.886 | 10.248 | ||
| ROHF | 10.671 | |||||||||
| density functional | BLYP | 10.591 | ||||||||
| B1B95 | 10.691 | |||||||||
| B3LYP | 11.652 | 11.010 | 11.573 | 10.957 | 11.744 | 11.594 | 10.869 | |||
| B3LYPultrafine | 10.869 | |||||||||
| B3PW91 | 10.816 | |||||||||
| mPW1PW91 | 10.806 | |||||||||
| M06-2X | 10.882 | |||||||||
| PBEPBE | 10.622 | |||||||||
| PBEPBEultrafine | 10.622 | |||||||||
| PBE1PBE | 10.762 | |||||||||
| HSEh1PBE | 10.771 | |||||||||
| TPSSh | 10.742 | |||||||||
| wB97X-D | 11.663 | 10.966 | 11.590 | 10.914 | 11.791 | 11.680 | 10.802 | |||
| B97D3 | 10.562 | |||||||||
| Moller Plesset perturbation | MP2 | 11.329 | 10.588 | 11.296 | 10.546 | 11.468 | 11.310 | 10.574 | ||
| MP2=FULL | 10.573 | |||||||||
| ROMP2 | 10.229 | |||||||||
| B2PLYP | 10.670 | |||||||||
| B2PLYP=FULL | 10.670 | |||||||||
| B2PLYP=FULLultrafine | 10.670 | |||||||||
| Configuration interaction | CID | 10.652 | ||||||||
| CISD | 10.591 | |||||||||
| Quadratic configuration interaction | QCISD | 10.665 | ||||||||
| QCISD(T) | 10.619 | |||||||||
| QCISD(T)=FULL | 10.615 | |||||||||
| Coupled Cluster | CCD | 10.754 | ||||||||
| CCSD | 10.683 | |||||||||
| CCSD=FULL | 10.681 | |||||||||
| CCSD(T) | 10.631 | |||||||||
| CCSD(T)=FULL | 10.627 |