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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0003 | 0.0001 | 0.0001 | 0.0001 | 0.0379 | 0.0008 | 0.0008 | 0.0354 | 0.0005 | 0.0020 | 0.0022 | 0.0004 | 0.0024 | 0.0019 | 0.0021 | 0.0159 | 0.0079 |
MP3=FULL | -0.0190 | 0.0001 | ||||||||||||||||
MP4=FULL | 0.0071 | 0.0199 | 0.0259 | |||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0024 | 0.0023 | 0.0015 | 0.0101 | 0.0069 | 0.0019 | 0.0149 | 0.0072 | |||||||||
CCSD(T)=FULL | 0.0112 | 0.0020 | 0.0016 | 0.0107 | 0.0070 | 0.0020 | 0.0158 | 0.0071 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |