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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 | freq |
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PM6 | freq | |
composite | G2 | freqR |
G3 | freq | |
G3B3 | freq | |
G3MP2 | freqR | |
G4 | freq | |
CBS-Q | freq | |
molecular mechanics | DREIDING | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
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hartree fock | HF | freqR | freq | freq | freq | freq | freq | freq | freq | freqR | freq | freqR | freqR | freq | freq | freq | freqR | freq | freq |
density functional | LSDA | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||
BLYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
B1B95 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
B3LYP | freq | freq | freq | freq | freq | freq | dnf | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
B3LYPultrafine | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
B3PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
mPW1PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
M06-2X | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
PBEPBEultrafine | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
PBE1PBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
HSEh1PBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
TPSSh | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
B97D3 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq | freq | freq | freq | |||
MP2=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq | freq | freq | freq | |||
MP3 | freq | freq | freq | freq1 | freq | freq | |||||||||||||
MP3=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq | freq | ||||||
MP4 | freq | dnf | dnf | dnf | freq2 | dnf | freq | dnf | dnf | ||||||||||
MP4=FULL | dnf | freq | dnf | freq | dnf | dnf | dnf | dnf | |||||||||||
B2PLYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||
B2PLYP=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
B2PLYP=FULLultrafine | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
Configuration interaction | CID | freq | freq | freq | freq | freq | freq | freq | |||||||||||
CISD | freq | freq | freq | freq | freq | freq | freq | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq | freq | freq | ||||
QCISD(T) | dnf | dnf | dnf | freq2 | dnf | freq | dnf | ||||||||||||
QCISD(T)=FULL | dnf | freq | dnf | dnf | dnf | dnf | dnf | ||||||||||||
Coupled Cluster | CCD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq | freq | dnf | ||||
CCSD | freq | freq | freq | freq | freq | freq | freq1 | freq | freq | ||||||||||
CCSD=FULL | freq | freq | freq | freq | freq | freq | |||||||||||||
CCSD(T) | dnf | dnf | dnf | dnf | dnf | freq | freq2 | dnf | freq | dnf | |||||||||
CCSD(T)=FULL | dnf | dnf | freq2 | dnf | dnf | dnf | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq | freq | freq | freq | freq | freq | freqR | ||
density functional | BLYP | freq | ||||||||
B1B95 | freq | freq | freq | |||||||
B3LYP | freq | freq | freq | freq | freq | freq | freq | |||
B3LYPultrafine | freq | |||||||||
B3PW91 | freq | |||||||||
mPW1PW91 | freq | |||||||||
M06-2X | freq | |||||||||
PBEPBE | freq | |||||||||
PBEPBEultrafine | freq | |||||||||
PBE1PBE | freq | |||||||||
HSEh1PBE | freq | |||||||||
TPSSh | freq | |||||||||
wB97X-D | freq | freq | freq | freq | freq | freq | freq | |||
B97D3 | freq | |||||||||
Moller Plesset perturbation | MP2 | freq | freq | freq1 | freq | freq | freq | freq | ||
MP2=FULL | freq | |||||||||
MP3 | freq | |||||||||
MP3=FULL | freq | |||||||||
MP4 | freq | |||||||||
MP4=FULL | dnf | |||||||||
B2PLYP | freq | |||||||||
B2PLYP=FULL | freq | |||||||||
B2PLYP=FULLultrafine | freq | |||||||||
Configuration interaction | CID | freq | ||||||||
CISD | freq | |||||||||
Quadratic configuration interaction | QCISD | freq | ||||||||
QCISD(T) | freq | |||||||||
QCISD(T)=FULL | freq | |||||||||
Coupled Cluster | CCSD | dnf | ||||||||
CCSD=FULL | freq | |||||||||
CCSD(T) | freq |
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