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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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0001 | 0.0000 | 0.0005 | 0.0002 | 0.0032 | 0.0032 | 0.0033 | 0.0016 | 0.0016 | 0.0072 | 0.0018 | 0.0098 | 0.0107 | ||
MP3=FULL | 0.0019 | 0.0028 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0016 | 0.0107 | 0.0039 | 0.0103 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |