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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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Calculated internal rotation data available. Internal rotation corresponds to mode .
semi-empirical | AM1 | freq |
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PM3 | freq | |
PM6 | freq | |
composite | G2 | freq1 |
G3 | freq1 | |
G3B3 | freq1 | |
G4 | freq1 | |
CBS-Q | freq1 |
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 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |
ROHF | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
density functional | LSDA | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
BLYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
B1B95 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
B3LYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
B3LYPultrafine | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||
B3PW91 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
mPW1PW91 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
M06-2X | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1R | freq1 | freq1 | freq1 | freq1 | freq1 | ||
PBEPBE | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
PBEPBEultrafine | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||
PBE1PBE | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
HSEh1PBE | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
TPSSh | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
wB97X-D | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
B97D3 | freq1 | freq1R | ||||||||||||||||
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 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
MP2=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
ROMP2 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
MP3 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||||
MP3=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
MP4 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||
MP4=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
B2PLYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
B2PLYP=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
B2PLYP=FULLultrafine | freq1 | freq1 | freq1 | freq1 | freq1R | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1R | freq1R | freq1 | freq1 | |||
Configuration interaction | CID | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||||
CISD | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||||
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 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
QCISD(T) | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
QCISD(T)=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||||
Coupled Cluster | CCD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
CCSD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
CCSD=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
CCSD(T) | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||
CCSD(T)=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||||
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 | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
density functional | B3LYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
PBEPBE | freq1 | |||||||||
wB97X-D | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
Moller Plesset perturbation | MP2 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 |
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