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 | 10.668 |
G3 | 10.707 | |
G3B3 | 10.708 | |
G3MP2 | 10.714 | |
G4 | 10.684 | |
CBS-Q | 11.159 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.826 | 10.826 | 10.993 | 10.870 | 10.099 | 10.099 | |||
ROHF | 10.290 | |||||||||
density functional | BLYP | 10.118 | 10.167 | |||||||
B1B95 | 10.371 | 10.409 | ||||||||
B3LYP | 10.905 | 10.905 | 10.999 | 10.965 | 10.473 | 10.511 | ||||
B3LYPultrafine | 10.473 | 10.511 | ||||||||
B3PW91 | 10.481 | 10.516 | ||||||||
mPW1PW91 | 10.487 | 10.524 | ||||||||
M06-2X | 10.687 | 10.717 | ||||||||
PBEPBE | 10.221 | 10.271 | ||||||||
PBEPBEultrafine | 10.221 | 10.271 | ||||||||
PBE1PBE | 10.452 | 10.490 | ||||||||
HSEh1PBE | 10.441 | 10.477 | ||||||||
TPSSh | 10.388 | 10.426 | ||||||||
wB97X-D | 11.039 | 11.039 | 11.226 | 11.089 | 10.485 | 10.523 | ||||
B97D3 | 10.226 | 10.273 | ||||||||
Moller Plesset perturbation | MP2 | 10.323 | 10.323 | 10.363 | 10.355 | 10.531 | 10.542 | |||
MP2=FULL | 10.518 | 10.517 | ||||||||
MP3 | 10.561 | 10.564 | ||||||||
MP3=FULL | 10.544 | 10.537 | ||||||||
MP4 | 10.507 | 10.513 | ||||||||
MP4=FULL | 10.494 | 10.491 | ||||||||
B2PLYP | 10.447 | 10.475 | ||||||||
B2PLYP=FULL | 10.443 | 10.467 | ||||||||
B2PLYP=FULLultrafine | 10.443 | 10.467 | ||||||||
Configuration interaction | CID | 10.486 | 10.478 | |||||||
CISD | 10.468 | 10.462 | ||||||||
Quadratic configuration interaction | QCISD | 10.555 | 10.553 | |||||||
QCISD(T) | 10.513 | 10.515 | ||||||||
QCISD(T)=FULL | 10.499 | 10.493 | ||||||||
Coupled Cluster | CCD | 10.594 | ||||||||
CCSD | 10.560 | 10.558 | ||||||||
CCSD=FULL | 10.545 | 10.536 | ||||||||
CCSD(T) | 10.517 | 10.519 | ||||||||
CCSD(T)=FULL | 10.503 | 10.496 |