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 | G2 | 0.333 |
G3 | 0.286 | |
G3B3 | 0.288 | |
G4 | 0.291 | |
CBS-Q | 0.337 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.805 | -0.805 | -0.538 | -0.596 | -0.246 | -0.453 | |||
ROHF | -0.247 | -0.463 | ||||||||
density functional | LSDA | 0.693 | ||||||||
BLYP | -0.024 | -0.308 | ||||||||
B1B95 | -0.015 | -0.235 | ||||||||
B3LYP | -0.484 | -0.484 | -0.122 | -0.176 | 0.118 | -0.131 | ||||
B3LYPultrafine | 0.118 | -0.131 | ||||||||
B3PW91 | 0.217 | 0.015 | ||||||||
mPW1PW91 | 0.202 | 0.007 | ||||||||
M06-2X | 0.043 | -0.181 | ||||||||
PBEPBE | 0.182 | -0.054 | ||||||||
PBEPBEultrafine | 0.182 | -0.054 | ||||||||
PBE1PBE | 0.186 | -0.014 | ||||||||
HSEh1PBE | 0.193 | -0.022 | ||||||||
TPSSh | 0.161 | -0.038 | ||||||||
wB97X-D | -0.540 | -0.540 | -0.202 | -0.268 | -0.027 | -0.212 | ||||
B97D3 | 0.014 | -0.205 | ||||||||
Moller Plesset perturbation | MP2 | -0.735 | -0.735 | -0.622 | -0.670 | 0.064 | -0.129 | |||
MP2=FULL | 0.062 | -0.135 | ||||||||
ROMP2 | -0.127 | |||||||||
MP3 | 0.085 | |||||||||
MP3=FULL | 0.081 | |||||||||
B2PLYP | 0.019 | -0.203 | ||||||||
B2PLYP=FULL | 0.019 | -0.205 | ||||||||
B2PLYP=FULLultrafine | 0.019 | -0.205 | ||||||||
Configuration interaction | CID | 0.026 | -0.175 | |||||||
CISD | 0.027 | -0.173 | ||||||||
Quadratic configuration interaction | QCISD | 0.065 | -0.123 | |||||||
QCISD(T) | -0.097 | |||||||||
QCISD(T)=FULL | 0.092 | -0.105 | ||||||||
Coupled Cluster | CCD | 0.059 | -0.131 | |||||||
CCSD | 0.065 | -0.124 | ||||||||
CCSD=FULL | 0.061 | -0.131 | ||||||||
CCSD(T) | -0.097 | |||||||||
CCSD(T)=FULL | 0.092 | -0.104 |