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 | c1o c3o |
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PM3 | c1o | |
composite | G1 | c2e c3e |
G2MP2 | c2e c3e | |
G2 | c2e c3e | |
G3 | c1e c2e c3e | |
G3B3 | c1e c2e c3e | |
G3MP2 | c1e | |
G4 | c1e c2e c3e | |
CBS-Q | c1e c2e c3e |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
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hartree fock | HF | c1o c2o c3ov | c1o c2o c3ov | c1o c2o c3ov | c1o c2o c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c2ov c3ov | c1ov c2ov c3ov |
ROHF | c1o c2o | c1o c2o c3ov | c1o c2o c3ov | c1o c2o c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov | c2ov c3ov | c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | ||
density functional | LSDA | c1o c2o | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c2ov | c1o c2ov | c1o c2ov | c2ov | c1o c2ov | c1dnf c2ov | c2ov | ||
BLYP | c1o c2o c3ov | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1ov c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | ||||
B1B95 | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2o c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov | c1o c2ov c3o | c1o c2ov c3o | c2ov | ||
B3LYP | c1o c2o c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | ||
B3LYPultrafine | c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | ||||||||
B3PW91 | c1o c2o c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | ||||
mPW1PW91 | c1o c2o c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | ||||
M06-2X | c2o c3o | c2o c3o | c1o c2o c3o | c2o c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||
PBEPBE | c1o c2o c3ov | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov | c2ov c3o | c2ov c3o | c2ov | ||
PBEPBEultrafine | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||||||
PBE1PBE | c2o c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||
HSEh1PBE | c2o c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||
TPSSh | c2o c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||
wB97X-D | c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | ||
B97D3 | c2o c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | c1o c2ov c3o | c1ov c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | c1ov c2ov c3o | |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1o c2o c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1ov c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c1ov c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c2ov c3o | c1o c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | |
MP2=FULL | c1o c2o c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c2ov c3o | c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1ov c2ov c3o | c2ov c3o | ||
ROMP2 | c1o c2o c3ov | c1o c2o c3ov | c1o c2o c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c2ov c3o | c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov | c1o c2ov c3ov | c1o c2ov | c1o c2ov | ||
MP3 | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||||||||||||
MP3=FULL | c2ov c3ov | c2ov c3ov | c2ov c3ov | c1o c2ov c3o | c2ov c3o | c1o c2ov c3o | c2ov c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||
MP4 | c1o c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||||||||
MP4=FULL | c2ov c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||||||||||
B2PLYP | c2o c3o | c2ov c3ov | c2ov c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||
B2PLYP=FULL | c2o c3o | c2ov c3ov | c2ov c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||
B2PLYP=FULLultrafine | c2o c3o | c2ov c3ov | c2ov c3ov | c2ov c3o | c1ov c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c1o c2ov c3o | ||||
Configuration interaction | CID | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c1o c2ov c3ov | c2ov c3o | c2ov c3o | c2ov c3o | |||||||||||
CISD | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | ||||
QCISD(T) | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | ||||||||||||
QCISD(T)=FULL | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||||||||
QCISD(TQ) | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c3o | |||||||||||
QCISD(TQ)=FULL | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c3o | |||||||||||
Coupled Cluster | CCD | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | ||||
CCSD | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov | ||||||
CCSD=FULL | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov | ||||||||||
CCSD(T) | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c2ov c3o | ||||||
CCSD(T)=FULL | c1o c2o c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1o c2o c3ov | c1o c2o c3ov | c1o c2o c3ov | c1o c2o c3ov | c1o c2o c3ov | c1o c2o c3ov | c1ov c2ov c3ov | ||
ROHF | c2ov c3ov | |||||||||
density functional | BLYP | c2ov c3o | ||||||||
B1B95 | c2ov c3o | |||||||||
B3LYP | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | |||
B3LYPultrafine | c2ov c3o | |||||||||
B3PW91 | c2ov c3o | |||||||||
mPW1PW91 | c2ov c3o | |||||||||
M06-2X | c2ov c3o | |||||||||
PBEPBE | c1o c2ov c3o | |||||||||
PBEPBEultrafine | c2ov c3o | |||||||||
PBE1PBE | c2ov c3o | |||||||||
HSEh1PBE | c2ov c3o | |||||||||
TPSSh | c2ov c3o | |||||||||
wB97X-D | c2ov c3o | c2ov c3o | c2ov c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||
B97D3 | c2ov c3o | |||||||||
Moller Plesset perturbation | MP2 | c1o c2o c3ov | c1o c2ov c3ov | c1o c2o c3ov | c1o c2ov c3ov | c1o c2o c3ov | c1o c2o c3ov | c1ov c2ov c3o | ||
MP2=FULL | c2ov c3o | |||||||||
ROMP2 | c2ov c3o | |||||||||
MP3 | c2ov c3o | |||||||||
MP3=FULL | c2ov c3o | |||||||||
MP4 | c2ov c3o | |||||||||
MP4=FULL | c2ov c3o | |||||||||
B2PLYP | c2ov c3o | |||||||||
B2PLYP=FULL | c2ov c3o | |||||||||
B2PLYP=FULLultrafine | c2ov c3o | |||||||||
Configuration interaction | CID | c2ov c3o | ||||||||
CISD | c2ov c3o | |||||||||
Quadratic configuration interaction | QCISD | c2ov c3o | ||||||||
QCISD(T) | c2ov c3o | |||||||||
QCISD(T)=FULL | c2ov c3o | |||||||||
QCISD(TQ) | c2ov c3o | |||||||||
QCISD(TQ)=FULL | c2ov c3o | |||||||||
Coupled Cluster | CCD | c2ov c3o | ||||||||
CCSD | c2ov c3o | |||||||||
CCSD=FULL | c2ov c3o | |||||||||
CCSD(T) | c2ov c3o | |||||||||
CCSD(T)=FULL | c2ov c3o |
cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|
Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | c1e | |
MP2FC// MP2FC/6-31G* | c2e | ||
Coupled Cluster | CCSD(T)// B3LYP/6-31G* | c1e | |
CCSD// MP2FC/6-31G* | c2e | ||
CCSD(T)// MP2FC/6-31G* | c2e |