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 | |
---|---|---|
PM6 | ||
composite | G1 | 5.847 |
G2MP2 | 5.862 | |
G2 | 5.862 | |
G3 | 6.006 | |
G3B3 | 6.008 | |
G4 | 6.025 | |
CBS-Q | 5.977 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.404 | 5.404 | 5.599 | 5.517 | 5.532 | 5.553 | |||
ROHF | 5.448 | 5.465 | ||||||||
density functional | LSDA | 6.424 | ||||||||
BLYP | 5.797 | 5.847 | ||||||||
B1B95 | 5.763 | 5.815 | ||||||||
B3LYP | 5.867 | 5.867 | 6.142 | 6.062 | 5.958 | 6.003 | ||||
B3LYPultrafine | 5.958 | 6.003 | ||||||||
B3PW91 | 5.987 | 6.040 | ||||||||
mPW1PW91 | 5.979 | 6.027 | ||||||||
M06-2X | 5.803 | 5.877 | ||||||||
PBEPBE | 5.914 | 5.974 | ||||||||
PBEPBEultrafine | 5.914 | 5.974 | ||||||||
PBE1PBE | 5.948 | 5.999 | ||||||||
HSEh1PBE | 5.957 | 6.004 | ||||||||
TPSSh | 5.936 | 5.986 | ||||||||
wB97X-D | 5.745 | 5.745 | 6.103 | 6.000 | 5.832 | 5.883 | ||||
B97D3 | 5.804 | 5.862 | ||||||||
Moller Plesset perturbation | MP2 | 5.555 | 5.555 | 5.449 | 5.378 | 5.827 | 5.858 | |||
MP2=FULL | 5.823 | 5.845 | ||||||||
ROMP2 | 5.869 | |||||||||
MP3 | 5.853 | |||||||||
MP3=FULL | 5.842 | |||||||||
B2PLYP | 5.859 | 5.897 | ||||||||
B2PLYP=FULL | 5.858 | 5.893 | ||||||||
B2PLYP=FULLultrafine | 5.858 | 5.893 | ||||||||
Configuration interaction | CID | 5.822 | 5.838 | |||||||
CISD | 5.837 | 5.852 | ||||||||
Quadratic configuration interaction | QCISD | 5.867 | 5.898 | |||||||
QCISD(T) | 5.922 | |||||||||
QCISD(T)=FULL | 5.890 | 5.902 | ||||||||
Coupled Cluster | CCD | 5.845 | 5.873 | |||||||
CCSD | 5.862 | 5.893 | ||||||||
CCSD=FULL | 5.854 | 5.874 | ||||||||
CCSD(T) | 5.920 | |||||||||
CCSD(T)=FULL | 5.887 | 5.900 |