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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 | 0.0003 | 0.0002 | -0.0000 | 0.0012 | 0.0037 | 0.0025 | 0.0026 | 0.0042 | 0.0063 | 0.0108 | -0.0015 | 0.0010 | 0.0062 | 0.0156 | 0.0022 | 0.0088 | 0.0199 |
MP4=FULL | 0.0002 | 0.0013 | 0.0059 | 0.0010 | 0.0061 | 0.0021 | 0.0084 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0013 | -0.0017 | 0.0010 | 0.0056 | 0.0141 | 0.0020 | 0.0080 | 0.0180 | |||||||||
CCSD(T)=FULL | 0.0011 | -0.0021 | 0.0056 | 0.0145 | 0.0020 | 0.0080 | 0.0183 | |||||||||||
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 |