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 | 0.0101 | -0.0003 | 0.0104 | 0.0032 | -0.1119 | 0.0220 | 0.0246 | -0.0745 | 0.0399 | 0.0693 | 0.0180 | 0.0091 | 0.1506 | 0.0467 | 0.0524 | 0.1155 | 0.0684 |
MP3=FULL | 0.1171 | 0.0092 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0373 | 0.0608 | 0.0139 | 0.1786 | 0.0726 | 0.0369 | 0.1636 | 0.0931 | |||||||||
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 |