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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | 0.0009 | -0.0002 | 0.0023 | 0.0023 | 0.0112 | 0.0096 | 0.0094 | 0.0131 | 0.0124 | 0.0307 | 0.0027 | 0.0075 | 0.0023 | 0.0124 |
| MP3=FULL | 0.0062 | 0.0019 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | 0.0074 | 0.0024 | 0.0056 | 0.0021 | 0.0108 | |||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ |