![]() |
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 | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0003 | -0.0005 | 0.0009 | 0.0012 | -0.0003 | -0.0000 | 0.0014 | 0.0041 | 0.0041 | 0.0099 | 0.0002 | 0.0023 |
MP3=FULL | 0.0212 | -0.0004 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0024 | 0.0059 | 0.0028 | 0.0096 | ||||||||
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ |