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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 | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G2 | 8.385 |
| G3 | 8.463 | |
| G3B3 | 8.464 | |
| G4 | 8.500 | |
| CBS-Q | 8.467 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 9.369 | 8.416 | 9.339 | 8.423 | 9.456 | 9.385 | 8.209 | ||
| density functional | BLYP | 8.240 | ||||||||
| B1B95 | 8.306 | |||||||||
| B3LYP | 9.294 | 8.648 | 9.266 | 8.657 | 9.265 | 9.196 | 8.511 | |||
| B3LYPultrafine | 8.511 | |||||||||
| B3PW91 | 8.503 | |||||||||
| mPW1PW91 | 8.519 | |||||||||
| M06-2X | 8.483 | |||||||||
| PBEPBE | 8.302 | |||||||||
| PBEPBEultrafine | 8.302 | |||||||||
| PBE1PBE | 8.476 | |||||||||
| HSEh1PBE | 8.483 | |||||||||
| TPSSh | 8.446 | |||||||||
| wB97X-D | 9.234 | 8.536 | 9.207 | 8.542 | 9.298 | 9.245 | 8.426 | |||
| B97D3 | 8.293 | |||||||||
| Moller Plesset perturbation | MP2 | 8.843 | 8.197 | 8.819 | 8.215 | 8.847 | 8.789 | 8.234 | ||
| MP2=FULL | 8.226 | |||||||||
| MP3 | 8.393 | |||||||||
| MP3=FULL | 8.387 | |||||||||
| MP4 | 8.225 | |||||||||
| MP4=FULL | 8.218 | |||||||||
| B2PLYP | 8.356 | |||||||||
| B2PLYP=FULL | 8.354 | |||||||||
| B2PLYP=FULLultrafine | 8.354 | |||||||||
| Configuration interaction | CID | 8.335 | ||||||||
| CISD | 8.320 | |||||||||
| Quadratic configuration interaction | QCISD | 8.348 | ||||||||
| QCISD(T) | 8.293 | |||||||||
| QCISD(T)=FULL | 8.287 | |||||||||
| Coupled Cluster | CCD | 8.397 | ||||||||
| CCSD | 8.373 | |||||||||
| CCSD=FULL | 8.369 | |||||||||
| CCSD(T) | 8.303 | |||||||||
| CCSD(T)=FULL | 8.296 |