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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 | PM6 | freq |
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STO-3G | 3-21G | 3-21G* | ||
---|---|---|---|---|
hartree fock | HF | freqR | freqR | freqR |
density functional | BLYP | freqR | freqR | freqR |
B1B95 | freqR | freqR | freqR | |
B3LYP | freqR | freqR | freqR | |
B3LYPultrafine | freqR | |||
B3PW91 | freqR | freq | freq | |
mPW1PW91 | freqR | freqR | freqR | |
M06-2X | freqR | freqR | freqR | |
PBEPBE | freqR | freqR | freqR | |
PBEPBEultrafine | freqR | |||
PBE1PBE | freqR | freqR | freqR | |
HSEh1PBE | freqR | freqR | freqR | |
TPSSh | freqR | freqR | freqR | |
wB97X-D | freqR | freqR | freqR | |
B97D3 | dnf | freqR | freqR | |
STO-3G | 3-21G | 3-21G* | ||
Moller Plesset perturbation | MP2 | dnf | freqR | freqR |
MP2=FULL | dnf | freqR | freqR | |
MP3=FULL | freq | freq | ||
MP4 | freq3 | |||
MP4=FULL | freq3 | |||
B2PLYP | dnf | freqR | freqR | |
B2PLYP=FULL | dnf | freqR | freqR | |
B2PLYP=FULLultrafine | dnf | freqR | freqR | |
Configuration interaction | CID | freq | freq | |
CISD | freq | freq | ||
STO-3G | 3-21G | 3-21G* | ||
Quadratic configuration interaction | QCISD | freq | freq | |
Coupled Cluster | CCD | freq | freq | |
STO-3G | 3-21G | 3-21G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||
density functional | LSDA | freqR | freqR | |||||||
BLYP | freqR | freqR | freqR | |||||||
B1B95 | freqR | freqR | freqR | |||||||
B3LYP | freqR | freqR | freqR | freqR | freqR | freq | freqR | |||
B3LYPultrafine | freqR | freqR | freqR | |||||||
B3PW91 | freqR | freqR | freqR | |||||||
mPW1PW91 | freqR | freqR | freqR | |||||||
M06-2X | freqR | freqR | freqR | |||||||
PBEPBE | freqR | freqR | freqR | |||||||
PBEPBEultrafine | freqR | freqR | freqR | |||||||
PBE1PBE | freqR | freqR | freqR | |||||||
HSEh1PBE | freqR | freqR | freqR | |||||||
TPSSh | freqR | freqR | freqR | |||||||
wB97X-D | freqR | freqR | freqR | freqR | freqR | freq | freqR | |||
B97D3 | freqR | freqR | freqR | |||||||
Moller Plesset perturbation | MP2 | freqR | freqR | freqR | freqR | freq | freqR | |||
MP2=FULL | freqR | freqR | freqR | |||||||
MP3 | freq | freq | freq | |||||||
MP3=FULL | freq | freq | freq | |||||||
MP4 | freq | freq | freq | |||||||
MP4=FULL | freq | freq | freq | |||||||
B2PLYP | freqR | freqR | freqR | |||||||
B2PLYP=FULL | freqR | freqR | freqR | |||||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | |||||||
Configuration interaction | CID | freq | freq | freq | ||||||
CISD | freq | freq | freq | |||||||
Quadratic configuration interaction | QCISD | freq | freq | freq | ||||||
QCISD(T) | freq | freq | freq | |||||||
QCISD(T)=FULL | freq | freq | freq | |||||||
Coupled Cluster | CCD | freq | freq | freq | ||||||
CCSD | freq | freq | freq | |||||||
CCSD=FULL | freq | freq | freq | |||||||
CCSD(T) | freq | freq | freq | |||||||
CCSD(T)=FULL | freq | freq | freq |
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