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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 | G1 | 4.949 |
G2MP2 | 4.949 | |
G2 | 4.949 | |
G3 | 5.114 | |
G3B3 | 5.116 | |
G3MP2 | 4.999 | |
G4 | 5.142 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.694 | 4.942 | |||||||
density functional | LSDA | 5.740 | ||||||||
BLYP | 5.327 | |||||||||
B3LYP | 5.406 | 5.408 | ||||||||
B3LYPultrafine | 5.406 | |||||||||
B3PW91 | 5.266 | |||||||||
mPW1PW91 | 5.263 | |||||||||
M06-2X | 5.168 | |||||||||
PBEPBE | 5.334 | 5.342 | ||||||||
PBEPBEultrafine | 5.334 | |||||||||
PBE1PBE | 5.279 | |||||||||
HSEh1PBE | 5.278 | |||||||||
Moller Plesset perturbation | MP2 | 4.957 | 4.942 | |||||||
MP2=FULL | 4.961 | |||||||||
ROMP2 | 4.942 | 4.942 | 4.915 | 4.956 | ||||||
MP4=FULL | 4.962 | |||||||||
Coupled Cluster | CCSD=FULL | 4.962 | ||||||||
CCSD(T)=FULL | 4.962 |