Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G2 | 11.073 |
---|---|---|
G3 | 11.082 | |
G3B3 | 10.973 | |
G4 | 11.060 | |
CBS-Q | 11.087 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.754 | 10.510 | 10.740 | 10.478 | 10.681 | 10.267 | |||
density functional | BLYP | 10.667 | ||||||||
B1B95 | 10.821 | |||||||||
B3LYP | 11.462 | 11.011 | 11.409 | 10.981 | 11.531 | 11.416 | 10.957 | |||
B3LYPultrafine | 10.957 | |||||||||
B3PW91 | 10.915 | |||||||||
mPW1PW91 | 10.901 | |||||||||
M06-2X | 11.082 | |||||||||
PBEPBE | 10.709 | |||||||||
PBEPBEultrafine | 10.709 | |||||||||
PBE1PBE | 10.862 | |||||||||
HSEh1PBE | 10.865 | |||||||||
TPSSh | 10.798 | |||||||||
wB97X-D | 11.503 | 11.009 | 11.462 | 10.986 | 11.630 | 11.539 | 10.933 | |||
B97D3 | 10.718 | |||||||||
Moller Plesset perturbation | MP2 | 11.770 | 10.953 | 11.782 | 10.928 | 11.864 | 11.777 | 10.941 | ||
MP2=FULL | 10.944 | |||||||||
MP3 | 11.000 | |||||||||
MP3=FULL | 10.993 | |||||||||
MP4 | 10.934 | |||||||||
MP4=FULL | 10.927 | |||||||||
B2PLYP | 10.880 | |||||||||
B2PLYP=FULL | 10.881 | |||||||||
B2PLYP=FULLultrafine | 10.880 | |||||||||
Configuration interaction | CID | 10.846 | ||||||||
CISD | 10.816 | |||||||||
Quadratic configuration interaction | QCISD | 10.936 | ||||||||
QCISD(T) | 10.920 | |||||||||
QCISD(T)=FULL | 10.917 | |||||||||
Coupled Cluster | CCD | 10.994 | ||||||||
CCSD | 10.945 | |||||||||
CCSD=FULL | 10.943 | |||||||||
CCSD(T) | 10.927 | |||||||||
CCSD(T)=FULL | 10.924 |