|   | Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | 
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| semi-empirical | PM3 | |
|---|---|---|
| composite | G2 | 12.652 | 
| G3 | 12.667 | |
| G3B3 | 12.687 | |
| G3MP2 | 12.643 | |
| G4 | 12.678 | |
| CBS-Q | 12.660 | 
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 10.996 | 12.046 | 10.955 | 11.961 | 11.130 | 10.941 | 11.726 | ||
| ROHF | 11.914 | |||||||||
| density functional | BLYP | 12.275 | ||||||||
| B1B95 | 12.460 | |||||||||
| B3LYP | 13.235 | 12.691 | 13.144 | 12.634 | 13.359 | 13.193 | 12.577 | |||
| B3LYPultrafine | 12.577 | |||||||||
| B3PW91 | 12.533 | |||||||||
| mPW1PW91 | 12.516 | |||||||||
| M06-2X | 12.713 | |||||||||
| PBEPBE | 12.321 | |||||||||
| PBEPBEultrafine | 12.321 | |||||||||
| PBE1PBE | 12.477 | |||||||||
| HSEh1PBE | 12.480 | |||||||||
| TPSSh | 12.422 | |||||||||
| wB97X-D | 13.252 | 12.661 | 13.164 | 12.606 | 13.463 | 13.323 | 12.540 | |||
| B97D3 | 12.322 | |||||||||
| Moller Plesset perturbation | MP2 | 13.402 | 12.569 | 13.310 | 12.534 | 13.526 | 13.323 | 12.577 | ||
| MP2=FULL | 12.588 | |||||||||
| MP3 | 12.624 | |||||||||
| MP3=FULL | 12.616 | |||||||||
| MP4 | 12.522 | |||||||||
| MP4=FULL | 12.521 | |||||||||
| B2PLYP | 12.487 | |||||||||
| B2PLYP=FULL | 12.490 | |||||||||
| B2PLYP=FULLultrafine | 12.489 | |||||||||
| Configuration interaction | CID | 12.418 | ||||||||
| CISD | 12.373 | |||||||||
| Quadratic configuration interaction | QCISD | 12.443 | ||||||||
| QCISD(T) | 12.460 | |||||||||
| QCISD(T)=FULL | 12.460 | |||||||||
| Coupled Cluster | CCD | 12.589 | ||||||||
| CCSD | 12.491 | |||||||||
| CCSD=FULL | 12.490 | |||||||||
| CCSD(T) | 12.480 | |||||||||
| CCSD(T)=FULL | 12.479 |