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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 | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 7.240 |
G3B3 | 7.376 | |
G4 | 7.378 | |
CBS-Q | 7.386 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.778 | 7.785 | 7.778 | 7.681 | 7.040 | ||||
density functional | BLYP | 7.133 | ||||||||
B1B95 | 7.201 | |||||||||
B3LYP | 7.901 | 7.891 | 7.905 | 7.830 | 7.372 | |||||
B3LYPultrafine | 7.372 | |||||||||
B3PW91 | 7.413 | |||||||||
mPW1PW91 | 7.411 | |||||||||
M06-2X | 7.395 | |||||||||
PBEPBE | 7.263 | |||||||||
PBEPBEultrafine | 7.263 | |||||||||
PBE1PBE | 7.379 | |||||||||
HSEh1PBE | 7.370 | |||||||||
TPSSh | 7.351 | |||||||||
wB97X-D | 7.923 | 7.917 | 7.960 | 7.893 | 7.285 | |||||
B97D3 | 7.245 | |||||||||
Moller Plesset perturbation | MP2 | 7.349 | 7.367 | 7.325 | 7.239 | 7.218 | ||||
MP2=FULL | 7.202 | |||||||||
B2PLYP | 7.264 | |||||||||
B2PLYP=FULL | 7.259 | |||||||||
B2PLYP=FULLultrafine | 7.259 | |||||||||
Configuration interaction | CID | 7.229 | ||||||||
CISD | 7.230 | |||||||||
Quadratic configuration interaction | QCISD | 7.283 | ||||||||
QCISD(T) | 7.263 | |||||||||
QCISD(T)=FULL | 7.245 | |||||||||
Coupled Cluster | CCD | 7.284 | ||||||||
CCSD | 7.290 | |||||||||
CCSD=FULL | 7.274 | |||||||||
CCSD(T) | 7.268 | |||||||||
CCSD(T)=FULL | 7.249 |