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 | 8.202 |
G3 | 8.263 | |
G3B3 | 8.240 | |
G3MP2 | 8.275 | |
G4 | 8.256 | |
CBS-Q | 8.264 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8.264 | 7.898 | 8.234 | 7.848 | 8.207 | 8.204 | 7.767 | ||
ROHF | 7.616 | |||||||||
density functional | BLYP | 8.319 | ||||||||
B1B95 | 8.238 | |||||||||
B3LYP | 8.846 | 8.609 | 8.810 | 8.580 | 8.722 | 8.708 | 8.469 | |||
B3LYPultrafine | 8.469 | |||||||||
B3PW91 | 8.441 | |||||||||
mPW1PW91 | 8.431 | |||||||||
M06-2X | 8.240 | |||||||||
PBEPBE | 8.371 | |||||||||
PBEPBEultrafine | 8.371 | |||||||||
PBE1PBE | 8.393 | |||||||||
HSEh1PBE | 8.394 | |||||||||
TPSSh | 8.403 | |||||||||
wB97X-D | 8.629 | 8.404 | 8.595 | 8.374 | 8.560 | 8.548 | 8.304 | |||
B97D3 | 8.338 | |||||||||
Moller Plesset perturbation | MP2 | 7.386 | 7.698 | 7.382 | 7.684 | 7.294 | 7.290 | 7.858 | ||
MP2=FULL | 7.848 | |||||||||
ROMP2 | 7.904 | |||||||||
B2PLYP | 8.198 | |||||||||
B2PLYP=FULL | 8.195 | |||||||||
B2PLYP=FULLultrafine | 8.195 | |||||||||
Configuration interaction | CID | 7.984 | ||||||||
CISD | 7.985 | |||||||||
Quadratic configuration interaction | QCISD | 8.047 | ||||||||
QCISD(T) | 8.046 | |||||||||
QCISD(T)=FULL | 8.033 | |||||||||
Coupled Cluster | CCD | 8.027 | ||||||||
CCSD | 8.050 | |||||||||
CCSD=FULL | 8.038 | |||||||||
CCSD(T) | 8.046 | |||||||||
CCSD(T)=FULL | 8.034 |