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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 | freq1 |
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composite | G2 | freq |
G3 | freq | |
G4 | freq1 | |
CBS-Q | freq |
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-pVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | freq | freq | freq | freq | freq | freq1 | freq1 | ||||||||
density functional | LSDA | freq | freq | |||||||||||||
BLYP | freq | freq | freq | freq | freq | |||||||||||
B1B95 | freq | |||||||||||||||
B3LYP | freq | freq | freq | freq | freq1 | freq1 | freq1 | |||||||||
B3LYPultrafine | freq | freq1 | freq1 | |||||||||||||
B3PW91 | freq | freq | freq | |||||||||||||
mPW1PW91 | freq | freq | ||||||||||||||
M06-2X | freq | freq1 | freqR | |||||||||||||
PBEPBE | freq | freq | ||||||||||||||
PBEPBEultrafine | freq | |||||||||||||||
PBE1PBE | freq1 | |||||||||||||||
HSEh1PBE | freq | freq1 | freq1 | freq1 | ||||||||||||
TPSSh | freq | freq1 | freq1 | freq1 | ||||||||||||
wB97X-D | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||
B97D3 | freq | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freqR | |||||||
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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq1 | freq1 | ||||||||
MP2=FULL | freq | freq | freq | freq | ||||||||||||
MP3 | freq | |||||||||||||||
MP3=FULL | freq1 | freq1 | ||||||||||||||
B2PLYP | freq | freq1 | ||||||||||||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | ||||||||||||
Configuration interaction | CID | freq | ||||||||||||||
CISD | freq | |||||||||||||||
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-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq | freq | freq | freq | freq | ||||||||||
Coupled Cluster | CCD | freq | freq | freq | freq | |||||||||||
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-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | freq | freq | freq | freq | freq1 | ||||
density functional | B3LYP | freq | freq1 | |||||||
PBEPBE | freq1 | |||||||||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq1 |
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