![]() |
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0006 | 0.0019 | 0.0003 | 0.0018 | 0.1428 | 0.0008 | 0.0006 | 0.1487 | 0.0005 | 0.0019 | 0.0006 | 0.0020 | 0.0026 | 0.0023 | ||
MP3=FULL | -0.1396 | -0.0468 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0030 | 0.0035 | ||||||||||||||
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z |