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 | -0.0017 | -0.0005 | -0.0003 | -0.0000 | -0.0000 | -0.0000 | -0.0000 | 0.0002 | 0.0004 | -0.0001 | 0.0072 | 0.0313 | 0.0306 | 0.0486 |
MP4=FULL | -0.0005 | -0.0000 | 0.0328 | 0.0290 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.0000 | 0.0076 | 0.0304 | 0.0265 | 0.0446 | |||||||||
CCSD(T)=FULL | -0.0000 | 0.0062 | 0.0297 | 0.0257 | 0.0450 | ||||||||||
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 |