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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 | |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | 0.0163 | 0.0051 | 0.0217 | 0.0014 | -0.0338 | 0.0026 | 0.0028 | -0.0068 | 0.0090 | 0.0179 | 0.0214 |
| MP3=FULL | 0.0297 | -0.0003 | ||||||||||
| Coupled Cluster | CCSD(T)=FULL | 0.0020 | 0.0143 | |||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |