Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G1 | c1e |
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G2MP2 | c1e | |
G2 | c1e | |
CBS-Q | c1e |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | c1o c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |
ROHF | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
density functional | LSDA | c1o c2o | c1ov | c1ov | c1o c2o | c1o c2o | c1o c2o | c1ov | c1ov | c1ov | c1o c2o | c1ov | c1ov | c1ov | c1ov | c1ov | ||
BLYP | c1o c2ov | c1ov | c1ov | c1o c2ov | c1o c2ov | c1o c2ov | c1ov | c1ov | c1ov | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
B1B95 | c1o | c1ov | c1o | c1o | c1o | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1dnf | c1ov | ||||
B3LYP | c1o c2ov | c1ov | c1ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
B3LYPultrafine | c1ov | c1o | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
B3PW91 | c1o c2ov | c1ov | c1ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
mPW1PW91 | c1o c2o | c1ov | c1ov | c1o c2o | c1o c2ov | c1o c2ov | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
M06-2X | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||
PBEPBE | c1o c2ov | c1ov | c1ov | c1o c2ov | c1o c2ov | c1o c2ov | c1ov | c1ov | c1ov | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
PBEPBEultrafine | c1dnf | c1dnf | c1dnf | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
PBE1PBE | c1o c2ov | c1ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
HSEh1PBE | c1o | c1ov | c1ov | c1o | c1o | c1o | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
TPSSh | c1ov | c1ov | c1o | c1o | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
wB97X-D | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||||
B97D3 | c1ov | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||
MP2=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
ROMP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
MP3 | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||||
MP3=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||||
MP4 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||||
MP4=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
B2PLYP | c1o | c1ov | c1ov | c1o | c1o | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
B2PLYP=FULL | c1o | c1ov | c1ov | c1o | c1o | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
B2PLYP=FULLultrafine | c1o | c1ov | c1ov | c1o | c1o c2ov | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | |||
Configuration interaction | CID | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||||||
CISD | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
QCISD(T) | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
QCISD(T)=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||||||
QCISD(TQ) | c1ov | c1ov | c1ov | c1ov | c1ov | c1dnf | ||||||||||||
QCISD(TQ)=FULL | c1ov | c1ov | c1ov | c1dnf | c1dnf | |||||||||||||
Coupled Cluster | CCD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
CCSD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
CCSD=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
CCSD(T) | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||||
CCSD(T)=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
density functional | B3LYP | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
PBEPBE | c1ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov |