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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 | 0.0010 | 0.0009 | 0.0002 | 0.0024 | 0.0044 | 0.0054 | 0.0050 | 0.0054 | 0.0091 | 0.0127 | -0.0010 | 0.0010 | 0.0057 | 0.0088 | 0.0020 | 0.0103 | 0.0114 |
| MP3=FULL | 0.0131 | 0.0169 | ||||||||||||||||
| MP4=FULL | 0.0018 | 0.0052 | 0.0061 | 0.0018 | 0.0079 | 0.0034 | 0.0131 | |||||||||||
| Coupled Cluster | CCSD=FULL | 0.0039 | -0.0004 | 0.0006 | 0.0040 | 0.0058 | 0.0012 | 0.0068 | ||||||||||
| CCSD(T)=FULL | 0.0039 | -0.0007 | 0.0006 | 0.0042 | 0.0061 | 0.0016 | 0.0073 | 0.0084 | ||||||||||
| 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 |