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 | 10.977 |
G3 | 10.954 | |
G3B3 | 10.957 | |
G3MP2 | 10.930 | |
G4 | 11.006 | |
CBS-Q | 10.993 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8.398 | 8.468 | 8.950 | 9.007 | 8.655 | 8.660 | 8.916 | ||
density functional | BLYP | 11.179 | ||||||||
B1B95 | 10.862 | |||||||||
B3LYP | 10.274 | 10.381 | 10.730 | 10.839 | 10.735 | 10.731 | 11.139 | |||
B3LYPultrafine | 11.139 | |||||||||
B3PW91 | 10.971 | |||||||||
mPW1PW91 | 10.878 | |||||||||
M06-2X | 10.974 | |||||||||
PBEPBE | 11.174 | |||||||||
PBEPBEultrafine | 11.174 | |||||||||
PBE1PBE | 10.872 | |||||||||
HSEh1PBE | 10.879 | |||||||||
TPSSh | 10.871 | |||||||||
wB97X-D | 10.138 | 10.266 | 10.625 | 10.749 | 10.429 | 10.424 | 10.819 | |||
B97D3 | 11.030 | |||||||||
Moller Plesset perturbation | MP2 | 9.979 | 10.358 | 10.541 | 10.880 | 10.253 | 10.265 | 10.995 | ||
MP2=FULL | 11.034 | |||||||||
MP3 | 10.541 | |||||||||
MP3=FULL | 10.582 | |||||||||
MP4 | 10.796 | |||||||||
MP4=FULL | 10.838 | |||||||||
B2PLYP | 10.982 | |||||||||
B2PLYP=FULL | 10.994 | |||||||||
B2PLYP=FULLultrafine | 10.994 | |||||||||
Configuration interaction | CID | 10.437 | ||||||||
CISD | 10.460 | |||||||||
Quadratic configuration interaction | QCISD | 10.628 | ||||||||
QCISD(T) | 10.709 | |||||||||
QCISD(T)=FULL | 10.751 | |||||||||
Coupled Cluster | CCD | 10.581 | ||||||||
CCSD | 10.607 | |||||||||
CCSD=FULL | 10.647 | |||||||||
CCSD(T) | 10.701 | |||||||||
CCSD(T)=FULL | 10.743 |