| |
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 | PM3 | |
|---|---|---|
| PM6 | ||
| composite | G2 | 9.684 |
| G3 | 9.728 | |
| G3B3 | 9.727 | |
| G4 | 9.750 | |
| CBS-Q | 9.787 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 8.649 | 8.644 | 8.740 | 8.712 | 8.606 | 8.627 | |||
| ROHF | 8.657 | 8.681 | ||||||||
| density functional | LSDA | 10.409 | ||||||||
| BLYP | 9.618 | 9.669 | ||||||||
| B1B95 | 9.622 | 9.671 | ||||||||
| B3LYP | 9.800 | 9.802 | 9.840 | 9.849 | 9.789 | 9.834 | ||||
| B3LYPultrafine | 9.789 | 9.834 | ||||||||
| B3PW91 | 9.726 | 9.776 | ||||||||
| mPW1PW91 | 9.687 | 9.737 | ||||||||
| M06-2X | 9.536 | 9.611 | ||||||||
| PBEPBE | 9.647 | 9.704 | ||||||||
| PBEPBEultrafine | 9.647 | 9.704 | ||||||||
| PBE1PBE | 9.656 | 9.705 | ||||||||
| HSEh1PBE | 9.687 | 9.734 | ||||||||
| TPSSh | 9.667 | 9.714 | ||||||||
| wB97X-D | 9.795 | 9.792 | 9.878 | 9.832 | 9.767 | 9.815 | ||||
| B97D3 | 9.605 | 9.653 | ||||||||
| Moller Plesset perturbation | MP2 | 8.845 | 8.840 | 8.910 | 8.903 | 9.522 | 9.542 | |||
| MP2=FULL | 9.522 | 9.535 | ||||||||
| ROMP2 | 9.537 | |||||||||
| MP3 | 9.544 | 9.562 | ||||||||
| MP3=FULL | 9.538 | 9.549 | ||||||||
| MP4 | 9.577 | 9.597 | ||||||||
| MP4=FULL | 9.576 | 9.590 | ||||||||
| B2PLYP | 9.650 | 9.684 | ||||||||
| B2PLYP=FULL | 9.650 | 9.682 | ||||||||
| B2PLYP=FULLultrafine | 9.650 | 9.682 | ||||||||
| Configuration interaction | CID | 9.418 | 9.421 | |||||||
| CISD | 9.414 | 9.415 | ||||||||
| Quadratic configuration interaction | QCISD | 9.520 | 9.537 | |||||||
| QCISD(T) | 9.563 | 9.581 | ||||||||
| QCISD(T)=FULL | 9.559 | 9.571 | ||||||||
| Coupled Cluster | CCD | 9.523 | 9.541 | |||||||
| CCSD | 9.519 | 9.536 | ||||||||
| CCSD=FULL | 9.514 | 9.525 | ||||||||
| CCSD(T) | 9.563 | 9.581 | ||||||||
| CCSD(T)=FULL | 9.560 | 9.571 |