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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 18.
composite | G2 | freq |
---|---|---|
G3 | freq | |
G3B3 | freq1 | |
G4 | freq1 | |
CBS-Q | freq |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
ROHF | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||
density functional | LSDA | dnf | freq1 | freq1 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
BLYP | freq | freq1 | freq1 | freq | freq1 | freq1 | freq | freq | freq | freq1 | freq1 | freq | ||||||||
B1B95 | freq | freq1 | freq1 | freq | freq1 | freq1 | freq | freq | freq | freq1 | freq1 | freq1 | freq | freq | ||||||
B3LYP | freq | freq1 | freq1 | freq | freq1 | freq1 | freq | freq | freq | freq1 | freq1 | freq | freq | freq | freq | freq | ||||
B3LYPultrafine | freq1 | freq | ||||||||||||||||||
B3PW91 | freq | freq1 | freq1 | freq | freq1 | freq1 | freq | freq | freq | freq1 | freq1 | freq | ||||||||
mPW1PW91 | freq | freq1 | freq1 | freq | freq1 | freq1 | freq | freq | freq | freq1 | freq1 | freq | freq | freq | ||||||
M06-2X | freq | freq1 | freq1 | freq | freq | freq | freq | freq | freq | freq | freq1R | freq | freq | freq | freq | |||||
PBEPBE | freq | freq1 | freq1 | freq | freq1 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
HSEh1PBE | freq1 | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||
TPSSh | freq1 | freq1 | freq1 | freq1 | ||||||||||||||||
wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||||||
B97D3 | freq1 | freq1 | freq | freq | freq | freq | freq | freq | freqR | |||||||||||
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 | freq | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
MP2=FULL | freq | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
ROMP2 | freq | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||
MP3 | freq1 | |||||||||||||||||||
MP3=FULL | freq1 | freq1 | ||||||||||||||||||
MP4 | freq1 | freq1 | freq1 | freq1 | ||||||||||||||||
B2PLYP | dnf | dnf | dnf | dnf | ||||||||||||||||
B2PLYP=FULLultrafine | freq1R | freq1R | freq1R | freq1 | ||||||||||||||||
Configuration interaction | CID | freq1 | freq1 | freq | freq1 | freq | ||||||||||||||
CISD | freq1 | freq1 | freq | freq1 | freq | |||||||||||||||
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 | freq1 | freq | freq1 | freq | freq1 | freq1 | freq | freq1 | freq1 | dnf | |||||||||
QCISD(T) | freq1 | freq | ||||||||||||||||||
Coupled Cluster | CCD | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | ||||||
CCSD | freq1 | freq1 | freq1 | |||||||||||||||||
CCSD(T) | freq1 | freq1 | freq1 | |||||||||||||||||
CCSD(T)=FULL | freq1 | freq1 | freq1 | dnf | ||||||||||||||||
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 | freq1 | freq1 | freq | freq1 | freq | freq | freq1 | ||
density functional | B3LYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq | ||
PBEPBE | freq | |||||||||
Moller Plesset perturbation | MP2 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 |
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