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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 | 9.332 |
G3 | 9.354 | |
G3B3 | 9.355 | |
G4 | 9.400 | |
CBS-Q | 9.373 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.103 | 9.016 | 9.291 | 9.206 | 8.670 | 8.652 | |||
ROHF | 8.775 | 8.762 | ||||||||
density functional | LSDA | 9.770 | ||||||||
BLYP | 9.049 | 9.050 | ||||||||
B1B95 | 9.191 | 9.187 | ||||||||
B3LYP | 9.830 | 9.790 | 9.978 | 9.888 | 9.332 | 9.327 | ||||
B3LYPultrafine | 9.332 | 9.327 | ||||||||
B3PW91 | 9.321 | 9.315 | ||||||||
mPW1PW91 | 9.310 | 9.306 | ||||||||
M06-2X | 9.413 | 9.403 | ||||||||
PBEPBE | 9.131 | 9.135 | ||||||||
PBEPBEultrafine | 9.131 | 9.135 | ||||||||
PBE1PBE | 9.276 | 9.272 | ||||||||
HSEh1PBE | 9.271 | 9.266 | ||||||||
TPSSh | 9.247 | 9.244 | ||||||||
wB97X-D | 9.915 | 9.880 | 10.146 | 10.022 | 9.339 | 9.335 | ||||
B97D3 | 9.087 | 9.088 | ||||||||
Moller Plesset perturbation | MP2 | 9.336 | 9.337 | 9.490 | 9.427 | 9.232 | 9.213 | |||
MP2=FULL | 9.221 | 9.210 | ||||||||
ROMP2 | 9.208 | 9.187 | ||||||||
MP3 | 9.316 | |||||||||
MP3=FULL | 9.299 | |||||||||
MP4 | 9.247 | |||||||||
MP4=FULL | 9.230 | |||||||||
B2PLYP | 9.223 | 9.216 | ||||||||
B2PLYP=FULL | 9.220 | 9.214 | ||||||||
B2PLYP=FULLultrafine | 9.220 | 9.214 | ||||||||
Configuration interaction | CID | 9.181 | 9.151 | |||||||
CISD | 9.147 | 9.123 | ||||||||
Quadratic configuration interaction | QCISD | 9.216 | 9.203 | |||||||
QCISD(T) | 9.201 | 9.188 | ||||||||
QCISD(T)=FULL | 9.187 | 9.180 | ||||||||
Coupled Cluster | CCD | 9.326 | 9.306 | |||||||
CCSD | 9.250 | 9.234 | ||||||||
CCSD=FULL | 9.235 | 9.225 | ||||||||
CCSD(T) | 9.219 | 9.205 | ||||||||
CCSD(T)=FULL | 9.205 | 9.197 |