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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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molecular mechanics | DREIDING | freq |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | freq | ||||||||||
density functional | LSDA | freq | freq | |||||||||
BLYP | freq | freq | freq | freq | ||||||||
B1B95 | freq | freq | ||||||||||
B3LYP | freq | freq | ||||||||||
B3PW91 | freq | freq | ||||||||||
M06-2X | freq | freqR | ||||||||||
PBEPBE | freq | freq | freq | |||||||||
B97D3 | freq | freq | freqR | |||||||||
Moller Plesset perturbation | MP4 | freq | ||||||||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | ||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq | ||||||||||
Coupled Cluster | CCD | freq | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
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