Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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3-21G | 6-311G* | ||
---|---|---|---|
hartree fock | HF | ov | |
ROHF | ov | ||
density functional | LSDA | ov | |
BLYP | ov | ||
B1B95 | ov | ||
B3LYP | ov | ||
B3LYPultrafine | ov | ||
B3PW91 | ov | ||
mPW1PW91 | ov | ||
M06-2X | ov | ||
PBEPBE | ov | ||
PBEPBEultrafine | ov | ||
PBE1PBE | ov | ||
HSEh1PBE | ov | ||
TPSSh | ov | ||
wB97X-D | ov | ||
B97D3 | ov | ||
3-21G | 6-311G* | ||
Moller Plesset perturbation | MP2 | ov | |
MP2=FULL | ov | ||
ROMP2 | ov | ||
MP3 | ov | ||
MP3=FULL | ov | ||
MP4 | ov | ||
MP4=FULL | ov | ||
B2PLYP | ov | ||
B2PLYP=FULL | ov | ||
Configuration interaction | CID | ov | |
CISD | ov | ||
3-21G | 6-311G* | ||
Quadratic configuration interaction | QCISD | ov | |
QCISD(T) | ov | ||
QCISD(T)=FULL | ov | ||
Coupled Cluster | CCD | ov | |
CCSD | ov | ||
CCSD=FULL | ov | ||
CCSD(T) | ov | ||
CCSD(T)=FULL | ov | ||
3-21G | 6-311G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | ov | ov | |||||||
ROHF | ov | ov | ||||||||
density functional | LSDA | ov | ov | |||||||
BLYP | ov | ov | ||||||||
B1B95 | ov | ov | ||||||||
B3LYP | ov | ov | ||||||||
B3LYPultrafine | ov | ov | ||||||||
B3PW91 | ov | ov | ||||||||
mPW1PW91 | ov | ov | ||||||||
M06-2X | ov | ov | ||||||||
PBEPBE | ov | ov | ||||||||
PBEPBEultrafine | ov | ov | ||||||||
PBE1PBE | ov | ov | ||||||||
HSEh1PBE | ov | ov | ||||||||
TPSSh | ov | ov | ||||||||
wB97X-D | ov | ov | ||||||||
B97D3 | ov | ov | ||||||||
Moller Plesset perturbation | MP2 | ov | ov | |||||||
MP2=FULL | ov | ov | ||||||||
ROMP2 | ov | ov | ||||||||
MP3 | ov | ov | ||||||||
MP3=FULL | ov | ov | ||||||||
MP4 | ov | ov | ||||||||
MP4=FULL | ov | ov | ||||||||
B2PLYP | ov | ov | ||||||||
B2PLYP=FULL | ov | ov | ||||||||
Configuration interaction | CID | ov | ov | |||||||
CISD | ov | ov | ||||||||
Quadratic configuration interaction | QCISD | ov | ov | |||||||
QCISD(T) | ov | ov | ||||||||
QCISD(T)=FULL | ov | ov | ||||||||
Coupled Cluster | CCD | ov | ov | |||||||
CCSD | ov | ov | ||||||||
CCSD=FULL | ov | ov | ||||||||
CCSD(T) | ov | ov | ||||||||
CCSD(T)=FULL | o | ov |