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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length | |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.0001 | 0.0002 | 0.0005 | 0.0005 | -0.0022 | 0.0041 | 0.0260 | 0.0048 | 0.0075 | 0.0068 | 0.0021 | 0.0111 | 0.0197 | 0.0629 | 0.0253 |
| MP3=FULL | 0.0796 | 0.0263 | ||||||||||||||
| Coupled Cluster | CCSD(T)=FULL | 0.0756 | 0.0124 | 0.0172 | 0.0260 | |||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVTZ | aug-cc-pVQZ |