| |
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 | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.0048 | -0.0030 | -0.0010 | -0.0021 | 0.0016 | 0.0030 | -0.0401 | 0.0013 | 0.0110 | 0.0027 | 0.0043 | 0.0043 | 0.0084 |
| MP3=FULL | 0.0121 | -0.0136 | ||||||||||||
| Coupled Cluster | CCSD(T)=FULL | 0.0022 | 0.0032 | 0.0035 | 0.0072 | |||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ |