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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0026 | -0.0008 | -0.0016 | -0.0000 | 0.0000 | -0.0000 | -0.0000 | -0.0084 | 0.0009 | -0.0001 | 0.0049 | 0.0317 | 0.0294 | 0.0516 |
MP3=FULL | -0.0015 | 0.0008 | |||||||||||||
MP4=FULL | -0.0007 | -0.0000 | 0.0009 | 0.0337 | 0.0277 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.0000 | 0.0056 | 0.0328 | 0.0253 | 0.0472 | |||||||||
CCSD(T)=FULL | -0.0000 | 0.0054 | 0.0331 | 0.0266 | 0.0494 | ||||||||||
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 |