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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 |
---|---|---|
PM3 | c1ov c2ov | |
composite | G1 | c1e c2e |
G2MP2 | c1e c2e | |
G2 | c1e c2e | |
G3 | c1e c2e | |
G3B3 | c1e c2e | |
G3MP2 | c1e | |
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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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hartree fock | HF | 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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |
ROHF | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
density functional | LSDA | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov | c1ov c2ov | ||||||
BLYP | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
B1B95 | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | |||||
B3LYP | 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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
B3LYPultrafine | 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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||
B3PW91 | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
mPW1PW91 | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
M06-2X | c2ov | c1ov c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1o | c1o c2ov | c1o c2ov | c1o c2ov | ||||
PBEPBE | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
PBEPBEultrafine | 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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||
PBE1PBE | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
HSEh1PBE | 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 | c1ov c2ov | c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
TPSSh | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov | c1ov c2ov | c1ov c2o | c1ov c2o | ||
wB97X-D | c1ov c2ov | c1o 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 | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
B97D3 | 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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov 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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2o | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |
MP2=FULL | 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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2o | ||
MP3 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov | |||||||||||||||
MP3=FULL | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1o | c1ov | c1ov | c1ov | c1o | |||||
MP4 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov | c1ov c2o | c1ov | c1o | |||||||||||
MP4=FULL | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1o c2o | c2ov | c1o | c1o | |||||||||||||
B2PLYP | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
B2PLYP=FULL | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
B2PLYP=FULLultrafine | 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 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||
Configuration interaction | CID | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1o | |||||||||||
CISD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1o 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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 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 | c1ov c2ov | c1o | c1ov c2ov | c1o c2ov | c2o | ||||
QCISD(T) | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1o c2o | c1o | c1ov c2ov | c1ov | |||||||||||||
QCISD(T)=FULL | c1ov c2ov | c1ov c2ov | c1o | c1ov c2ov | c2o | c1o | c1o c2ov | c1o c2o | c1ov | c1ov | c1ov | c1o | ||||||||||||
Coupled Cluster | CCD | 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 | c1ov c2ov | c1ov | c1o c2ov | c1ov c2ov | |||||
CCSD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o | c1ov c2ov | c1o c2o | c1ov | c1ov c2o | c1ov | ||||||||
CCSD=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1o c2o | c1ov | c1o | c1ov | c1o | ||||||||||||
CCSD(T) | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1o | c1ov c2ov | c1ov c2o | c1ov | c1o c2ov | c1ov | ||||||||
CCSD(T)=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1o | c1ov c2ov | c1o c2o | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-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 c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
ROHF | c1ov | |||||||||
density functional | BLYP | c1ov c2ov | ||||||||
B1B95 | c1ov | c1ov | c1ov c2ov | |||||||
B3LYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||
B3LYPultrafine | c1ov c2ov | |||||||||
B3PW91 | c1ov c2ov | |||||||||
mPW1PW91 | c1ov c2ov | |||||||||
M06-2X | c1o c2ov | |||||||||
PBEPBE | c1ov c2ov | |||||||||
PBEPBEultrafine | c1ov c2ov | |||||||||
PBE1PBE | c1ov c2ov | |||||||||
HSEh1PBE | c1ov c2ov | |||||||||
TPSSh | c1ov c2o | |||||||||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||
B97D3 | c1ov c2ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
MP2=FULL | c1ov c2ov | |||||||||
MP3 | c1ov | |||||||||
MP3=FULL | c1ov | |||||||||
MP4 | c1ov | |||||||||
MP4=FULL | c1ov | |||||||||
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 | |||||||||
Coupled Cluster | CCD | c1o c2o | ||||||||
CCSD | c1ov c2ov | |||||||||
CCSD=FULL | c1ov c2ov | |||||||||
CCSD(T) | c1ov c2ov | |||||||||
CCSD(T)=FULL | c1ov c2ov |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | c1e | c1e | c1e | c1e | c1e |
MP2FC// B3LYP/6-31G* | c1e | c1e | c1e | c1e | c1e | |
MP2FC// MP2FC/6-31G* | c1e | c1e | c1e | c1e | ||
MP4// HF/6-31G* | c1e | c1e | c1e | |||
MP4// B3LYP/6-31G* | c1e | c1e | ||||
MP4// MP2/6-31G* | c1e | |||||
Coupled Cluster | CCSD// HF/6-31G* | c1e | c1e | c1e | c1e | |
CCSD(T)// HF/6-31G* | c1e | c1e | c1e | c1e | ||
CCSD// B3LYP/6-31G* | c1e | c1e | c1e | |||
CCSD(T)// B3LYP/6-31G* | c1e | c1e | c1e | |||
CCSD(T)//B3LYP/6-31G(2df,p) | c1e | |||||
CCSD// MP2FC/6-31G* | c1e | c1e | c1e | c1e | ||
CCSD(T)// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c1e |
semi-empirical | AM1 | s1c1t2 |
---|---|---|
PM3 | s1c1t2 | |
PM6 | s1c1t2 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t2 | s1c1t2 | s1c1t2 |
density functional | B3LYP | s1c1t1 | s1c1t2 | s1c1t2 | s1c1t2 |
wB97X-D | s1c1t2 | s1c1t2 | |||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t2 | s1c1t2 | s1c1t2 |
Coupled Cluster | CCSD | s1c1t2 | s1c1t2 | ||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |