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 | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0005 | 0.0000 | 0.0071 | 0.0034 | 0.0034 | 0.0058 | 0.0023 | 0.0101 | 0.0036 | 0.0131 | |||
MP3=FULL | -0.0010 | 0.0037 | ||||||||||||
B2PLYP=FULL | -0.0053 | -0.0059 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0032 | 0.0021 | 0.0133 | 0.0042 | 0.0144 | ||||||||
STO-3G | 3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |