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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 | |
---|---|---|
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 |