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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 | PM3 | |
|---|---|---|
| PM6 | ||
| composite | G2 | 8.415 |
| G3 | 8.552 | |
| G3B3 | 8.534 | |
| G4 | 8.571 | |
| CBS-Q | 8.548 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 7.290 | 7.342 | 7.419 | 7.368 | 7.387 | 7.364 | |||
| ROHF | 7.620 | |||||||||
| density functional | LSDA | 9.008 | ||||||||
| BLYP | 8.312 | 8.327 | ||||||||
| B1B95 | 8.284 | 8.291 | ||||||||
| B3LYP | 8.386 | 8.447 | 8.427 | 8.408 | 8.470 | 8.473 | ||||
| B3LYPultrafine | 8.470 | 8.473 | ||||||||
| B3PW91 | 8.402 | 8.402 | ||||||||
| mPW1PW91 | 8.352 | 8.348 | ||||||||
| M06-2X | 8.233 | 8.254 | ||||||||
| PBEPBE | 8.334 | 8.351 | ||||||||
| PBEPBEultrafine | 8.334 | 8.351 | ||||||||
| PBE1PBE | 8.317 | 8.319 | ||||||||
| HSEh1PBE | 8.350 | 8.353 | ||||||||
| TPSSh | 8.290 | 8.297 | ||||||||
| wB97X-D | 8.460 | 8.511 | 8.484 | 8.471 | 8.533 | 8.531 | ||||
| B97D3 | 8.469 | 8.468 | ||||||||
| Moller Plesset perturbation | MP2 | 7.867 | 7.928 | 7.720 | 7.660 | 8.280 | 8.262 | |||
| MP2=FULL | 8.280 | 8.265 | ||||||||
| ROMP2 | 8.298 | |||||||||
| MP3 | 8.393 | |||||||||
| MP3=FULL | 8.385 | |||||||||
| MP4 | 8.459 | |||||||||
| MP4=FULL | 8.462 | |||||||||
| B2PLYP | 8.355 | 8.350 | ||||||||
| B2PLYP=FULL | 8.357 | 8.350 | ||||||||
| B2PLYP=FULLultrafine | 8.357 | 8.350 | ||||||||
| Configuration interaction | CID | 8.297 | 8.234 | |||||||
| CISD | 8.278 | 8.222 | ||||||||
| Quadratic configuration interaction | QCISD | 8.385 | 8.367 | |||||||
| QCISD(T) | 8.427 | 8.408 | ||||||||
| QCISD(T)=FULL | 8.426 | 8.395 | ||||||||
| Coupled Cluster | CCD | 8.403 | 8.382 | |||||||
| CCSD | 8.383 | 8.366 | ||||||||
| CCSD=FULL | 8.378 | 8.350 | ||||||||
| CCSD(T) | 8.426 | 8.407 | ||||||||
| CCSD(T)=FULL | 8.424 | 8.396 |