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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 | c1ov c2ov |
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PM3 | c1ov c2o | |
composite | G1 | c1e c2e |
G2MP2 | c1e c2e | |
G2 | c1e c2e | |
G3 | c1e c2e | |
G3B3 | c1e c2e | |
G4 | c1e c2e | |
CBS-Q | c1e c2e |
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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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hartree fock | HF | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c2o | c1ov c2o | c1ov c2o |
ROHF | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c2o | c1ov c2o | c1ov c2o | ||||
density functional | LSDA | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c2ov | |||||||
BLYP | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c2ov | c1ov c2ov | c1ov c2ov | ||||
B1B95 | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c2ov | c1ov c2ov | c1ov c2ov | |||||
B3LYP | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | c2ov | c1ov c2ov | c1ov c2ov | |
B3LYPultrafine | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||||||||
B3PW91 | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c2ov | c1ov c2ov | c1ov c2ov | ||||
mPW1PW91 | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c2ov | c1ov c2ov | c1ov c2ov | ||||
M06-2X | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c2o | c1ov c2ov | c1ov c2o | ||||
PBEPBE | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | c2ov | c1ov c2ov | c1ov c2ov | |||
PBEPBEultrafine | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||||||||
PBE1PBE | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||||
HSEh1PBE | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c2ov | c1ov c2ov | c1ov c2ov | ||||
TPSSh | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||
wB97X-D | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||
B97D3 | c1ov c2o | c1ov c2o | c1ov c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1o c2o | c2o | c1ov | c1ov | c2ov | c1ov c2o | c1ov c2o |
MP2=FULL | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c2ov | c1ov | c1ov | c2ov | c1ov c2o | c1ov c2ov | |
ROMP2 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | ||||||
MP3 | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c2ov | c1ov c2o | c1ov c2o | |||||||||||||||
MP3=FULL | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c2ov | c1ov c2o | c1ov c2ov | ||||||
MP4 | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c1ov c2o | c1ov c2o | c1o c2ov | c1ov c2o | c1ov c2o | c1ov | c2ov | c1ov c2o | c1ov c2o | |||||||||||
MP4=FULL | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c2ov | c2ov | c1ov c2o | c1ov c2ov | |||||||||||||
B2PLYP | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||||
B2PLYP=FULL | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||||
B2PLYP=FULLultrafine | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||||
Configuration interaction | CID | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c1ov c2o | c1ov c2o | ||||||||||||
CISD | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c1ov c2o | c1ov c2o | |||||||||||||
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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c2o | c1ov | c1ov | c2ov | c1ov c2o | c1ov c2o | |||
QCISD(T) | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c2ov | c1ov c2o | c1ov c2o | |||||||||||||
QCISD(T)=FULL | c1ov c2o | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov c2ov | ||||||||||||
Coupled Cluster | CCD | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c2o | c1ov | c1ov | c2ov | c1ov c2o | c1ov c2o | |||
CCSD | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1o c2ov | c1ov c2o | c1ov c2o | c1o c2o | c2ov | c1ov c2o | c1ov c2o | |||||||
CCSD=FULL | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c2ov | c1ov c2o | c1o c2ov | c1o c2o | c2ov | c1ov c2o | c1ov c2ov | |||||||||||
CCSD(T) | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c2ov | c1ov c2o | c2o | c2ov | c1ov | c2ov | c1ov c2o | c1ov c2o | ||||||
CCSD(T)=FULL | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c2ov | c1ov c2o | c1ov c2ov | c1o | c1ov | c1ov | c1ov c2ov | c2o | c1o 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | ||
ROHF | c1ov c2o | |||||||||
density functional | BLYP | c1ov c2ov | ||||||||
B1B95 | c1ov c2ov | |||||||||
B3LYP | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||
B3LYPultrafine | c1ov c2ov | |||||||||
B3PW91 | c1ov c2ov | |||||||||
mPW1PW91 | c1ov c2ov | |||||||||
M06-2X | c1ov c2o | |||||||||
PBEPBE | c1ov c2ov | |||||||||
PBEPBEultrafine | c1ov c2ov | |||||||||
PBE1PBE | c1ov c2ov | |||||||||
HSEh1PBE | c1ov c2ov | |||||||||
TPSSh | c1ov c2ov | |||||||||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||
B97D3 | c1ov c2ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | ||
MP2=FULL | c1ov c2ov | |||||||||
ROMP2 | c1ov c2ov | |||||||||
MP3 | c1ov c2ov | |||||||||
MP3=FULL | c1ov c2ov | |||||||||
MP4 | c1ov c2ov | |||||||||
MP4=FULL | c1ov c2ov | |||||||||
B2PLYP | c1ov c2ov | |||||||||
B2PLYP=FULL | c1ov c2ov | |||||||||
B2PLYP=FULLultrafine | c1ov c2ov | |||||||||
Configuration interaction | CID | c1ov c2ov | ||||||||
CISD | c1ov c2ov | |||||||||
Quadratic configuration interaction | QCISD | c1ov c2ov | ||||||||
QCISD(T) | c1ov c2ov | |||||||||
QCISD(T)=FULL | c1ov c2ov | |||||||||
Coupled Cluster | CCD | c1ov c2ov | ||||||||
CCSD | c1ov c2ov | |||||||||
CCSD=FULL | c1ov c2ov | |||||||||
CCSD(T) | c1ov c2ov | |||||||||
CCSD(T)=FULL | c1ov c2ov |
6-31G* | cc-pVTZ | cc-pVQZ | ||
---|---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 | |
density functional | B3LYP | s1c1t1 | s1c1t1 | |
wB97X-D | s1c1t1 | |||
6-31G* | cc-pVTZ | cc-pVQZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | |
Coupled Cluster | CCSD(T) | s1c1t1 | ||
6-31G* | cc-pVTZ | cc-pVQZ |