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 | -0.0013 | -0.0008 | 0.0004 | -0.0008 | 0.0000 | 0.0004 | 0.0003 | -0.0002 | 0.0001 | 0.0033 | 0.0029 | 0.0007 | 0.0000 | 0.0086 | 0.0117 | 0.0047 | 0.0160 | 0.0157 | 0.0062 | 0.0063 |
MP3=FULL | 0.0010 | 0.0003 | 0.0030 | 0.0007 | -0.0002 | 0.0088 | 0.0054 | 0.0065 | |||||||||||||
MP4=FULL | -0.0006 | 0.0003 | -0.0001 | 0.0037 | -0.0003 | 0.0103 | 0.0043 | 0.0183 | 0.0053 | 0.0081 | |||||||||||
B2PLYP=FULL | -0.0005 | -0.0002 | 0.0001 | -0.0003 | -0.0004 | 0.0001 | 0.0003 | -0.0003 | 0.0017 | 0.0010 | 0.0002 | -0.0001 | 0.0050 | 0.0015 | 0.0056 | 0.0018 | 0.0027 | ||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0000 | 0.0008 | 0.0033 | -0.0004 | 0.0105 | 0.0052 | 0.0186 | 0.0061 | 0.0079 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0005 | 0.0037 | 0.0037 | 0.0012 | -0.0003 | 0.0105 | 0.0134 | 0.0045 | 0.0185 | 0.0176 | 0.0055 | 0.0084 | ||||||||
CCSD(T)=FULL | 0.0001 | 0.0033 | 0.0008 | -0.0011 | 0.0103 | 0.0139 | 0.0050 | 0.0189 | 0.0186 | 0.0060 | 0.0079 | ||||||||||
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 |