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 | 0.0188 | 0.0404 | 0.0735 | 0.0798 | -1.3195 | 0.1418 | 0.1508 | -1.3499 | 0.0555 | 1.0992 | 0.2291 | 0.0992 | 1.0780 | 1.0675 | 0.2443 | 1.1030 | 1.2051 |
MP3=FULL | 1.3274 | 0.0108 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0770 | 0.0584 | 0.0622 | 0.1944 | 0.2054 | 0.0710 | 0.2048 | 0.2995 | |||||||||
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 |