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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 | 0.0020 | 0.0004 | 0.0002 | 0.0017 | 0.0025 | 0.0045 | 0.0047 | 0.0076 | 0.0130 | 0.0153 | 0.0138 | -0.0002 | 0.0006 | 0.0061 | 0.0219 | 0.0034 | 0.0129 | 0.0304 | 0.0041 | 0.0165 |
MP3=FULL | 0.0044 | 0.0059 | -0.0020 | 0.0005 | 0.0043 | ||||||||||||||||
MP4=FULL | 0.0005 | 0.0025 | 0.0124 | 0.0008 | 0.0062 | 0.0039 | 0.0119 | ||||||||||||||
B2PLYP=FULL | 0.0011 | 0.0002 | 0.0000 | 0.0007 | 0.0009 | 0.0017 | 0.0017 | 0.0025 | 0.0043 | 0.0051 | 0.0053 | -0.0002 | 0.0003 | 0.0019 | 0.0012 | 0.0037 | 0.0014 | 0.0051 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0022 | 0.0110 | 0.0048 | 0.0037 | 0.0113 | 0.0043 | 0.0151 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0022 | 0.0143 | 0.0111 | -0.0016 | 0.0007 | 0.0051 | 0.0200 | 0.0035 | 0.0107 | 0.0276 | 0.0041 | 0.0150 | ||||||||
CCSD(T)=FULL | 0.0021 | 0.0109 | -0.0012 | 0.0048 | 0.0206 | 0.0037 | 0.0111 | 0.0043 | 0.0151 | ||||||||||||
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 |