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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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.0001 | 0.0003 | 0.0008 | 0.0004 | -0.0442 | 0.0019 | 0.0032 | -0.0533 | 0.0004 | 0.0085 | 0.0005 | 0.0018 | 0.0033 | 0.0070 | 0.0029 | 0.0080 | 0.0117 |
| MP3=FULL | 0.0447 | -0.0001 | ||||||||||||||||
| MP4=FULL | 0.0004 | 0.0020 | 0.0004 | 0.0019 | 0.0033 | 0.0032 | 0.0087 | |||||||||||
| Coupled Cluster | CCSD=FULL | 0.0019 | 0.0006 | 0.0019 | 0.0032 | 0.0067 | 0.0027 | 0.0078 | 0.0109 | |||||||||
| CCSD(T)=FULL | 0.0020 | 0.0007 | 0.0020 | 0.0033 | 0.0073 | 0.0029 | 0.0082 | 0.0112 | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |