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 | 0.0006 | 0.0006 | 0.0017 | 0.0067 | 0.0079 | 0.0101 | 0.0116 | 0.0072 | 0.0139 | 0.0034 | 0.0089 | 0.0173 | 0.0197 | 0.0373 | 0.0265 | 0.0291 |
MP4=FULL | 0.0007 | 0.0082 | 0.0073 | 0.0090 | 0.0182 | 0.0452 | 0.0287 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0081 | 0.0032 | 0.0087 | 0.0180 | 0.0209 | 0.0440 | 0.0278 | 0.0314 | |||||||||
CCSD(T)=FULL | 0.0080 | 0.0035 | 0.0089 | 0.0182 | 0.0208 | 0.0452 | 0.0276 | 0.0327 | ||||||||||
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 |