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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) | 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 | -0.0093 | 0.0010 | 0.0006 | 0.0028 | 0.0039 | 0.0097 | 0.0097 | 0.0153 | 0.0249 | 0.0181 | 0.0229 | 0.0007 | 0.0012 | 0.0114 | 0.0234 | 0.0051 | 0.0152 | 0.0352 | 0.0061 | 0.0137 |
MP4=FULL | 0.0011 | 0.0036 | 0.0257 | 0.0014 | 0.0128 | 0.0056 | 0.0162 | ||||||||||||||
B2PLYP=FULL | -0.0025 | 0.0005 | 0.0002 | 0.0014 | 0.0016 | 0.0032 | 0.0032 | 0.0055 | 0.0088 | 0.0069 | 0.0081 | 0.0001 | 0.0004 | 0.0047 | 0.0017 | 0.0053 | 0.0020 | 0.0051 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0031 | 0.0163 | 0.0016 | 0.0108 | 0.0050 | 0.0131 | 0.0054 | 0.0115 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0029 | 0.0163 | 0.0160 | -0.0012 | 0.0008 | 0.0101 | 0.0208 | 0.0045 | 0.0124 | 0.0314 | 0.0045 | 0.0115 | ||||||||
CCSD(T)=FULL | 0.0030 | 0.0162 | -0.0015 | 0.0015 | 0.0108 | 0.0209 | 0.0049 | 0.0131 | 0.0319 | 0.0053 | 0.0116 | ||||||||||
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 |