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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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| You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length | |
| 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP3=FULL | -0.0028 | |||||||
| Coupled Cluster | CCSD(T)=FULL | 0.0015 | 0.0007 | 0.0055 | 0.0039 | 0.0015 | 0.0075 | 0.0039 | |
| 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |