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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 14.
6-31G* | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | freq | |||||
density functional | M06-2X | freqR | |||||
B97D3 | freqR | ||||||
6-31G* | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq | |||||
B2PLYP | freq | ||||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | |||
6-31G* | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
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