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* | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0002 | 0.0000 | 0.0010 | 0.0011 | 0.0001 | 0.0022 | 0.0014 | 0.0033 | 0.0052 | |
MP3=FULL | 0.0010 | ||||||||||
Coupled Cluster | CCSD=FULL | 0.0001 | 0.0022 | 0.0033 | 0.0053 | ||||||
CCSD(T)=FULL | 0.0032 | ||||||||||
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | cc-pV(T+d)Z |