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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0000 | 0.0001 | 0.0001 | 0.0001 | -0.0068 | 0.0011 | 0.0013 | -0.0022 | 0.0011 | 0.0020 | 0.0005 | 0.0039 | 0.0027 | 0.0009 | 0.0059 | 0.0007 | 0.0020 | |
MP3=FULL | 0.0073 | -0.0014 | |||||||||||||||||
B2PLYP=FULL | 0.0091 | 0.0135 | |||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0013 | 0.0006 | 0.0044 | 0.0030 | 0.0011 | 0.0068 | 0.0035 | 0.0008 | 0.0020 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ |