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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 | 0.0049 | 0.0006 | 0.0046 | 0.0048 | 0.0132 | 0.0146 | 0.0137 | 0.0216 | 0.0230 | 0.0600 | -0.0022 | 0.0050 | 0.0164 | 0.0048 | 0.0277 | ||
MP3=FULL | 0.0184 | 0.0018 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0139 | -0.0034 | 0.0050 | 0.0134 | 0.0066 | 0.0045 | 0.0213 | 0.0124 | |||||||||
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 |