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 |
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0000 | 0.0000 | 0.0000 | 0.3964 | 0.0031 | 0.0261 | 0.1756 | 0.0015 | 0.0040 | 0.0004 | 0.0059 | 0.0079 | 0.0150 | 0.6405 | 0.0174 |
MP3=FULL | -0.3830 | -0.0171 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0030 | 0.0007 | 0.0073 | 0.0075 | 0.0117 | 0.0434 | 0.0172 | ||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |