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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0021 | 0.0022 | -0.0014 | 0.0268 | 0.0605 | 0.0605 | 0.0647 | 0.0765 | 0.0765 | 0.0650 | 0.1045 | -0.0001 | 0.0005 | 0.0034 | 0.0151 | 0.0034 | 0.0161 | 0.0268 | 0.0055 | 0.0332 |
MP4=FULL | 0.0031 | 0.0559 | 0.0776 | 0.0006 | 0.0044 | 0.0032 | 0.0139 | ||||||||||||||
B2PLYP=FULL | 0.0020 | 0.0008 | -0.0005 | 0.0242 | 0.0242 | 0.0255 | 0.0242 | -0.0002 | 0.0001 | 0.0007 | 0.0007 | 0.0029 | 0.0012 | 0.0054 | |||||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0442 | 0.0809 | 0.0005 | 0.0018 | 0.0025 | 0.0071 | 0.0032 | 0.0130 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0424 | 0.0508 | 0.0772 | -0.0016 | 0.0003 | 0.0017 | 0.0079 | 0.0018 | 0.0064 | 0.0121 | 0.0030 | 0.0134 | ||||||||
CCSD(T)=FULL | 0.0433 | 0.0796 | -0.0018 | 0.0003 | 0.0015 | 0.0018 | 0.0068 | 0.0115 | 0.0032 | 0.0130 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |