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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 .
| 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP4 | dnf | dnf | |||||
| B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | ||||
| Quadratic configuration interaction | QCISD(T) | dnf | ||||||
| QCISD(T)=FULL | dnf | dnf | ||||||
| Coupled Cluster | CCSD | dnf | ||||||
| CCSD(T)=FULL | dnf | |||||||
| 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | cc-pV(T+d)Z |
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