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 |
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 | -0.0018 | -0.0018 | -0.0064 | 0.1031 | -0.0002 | 0.0056 | 0.0642 | -0.0039 | 0.0128 | -0.0045 | 0.0009 | 0.0005 | 0.0003 | 0.0142 | 0.0049 | 0.0039 |
MP3=FULL | -0.0988 | 0.0000 | -0.0061 | -0.0010 | -0.0017 | ||||||||||||
MP4=FULL | -0.0011 | 0.0017 | -0.0020 | 0.0044 | 0.0048 | 0.0171 | 0.0094 | ||||||||||
B2PLYP=FULL | 0.0034 | -0.0005 | -0.0021 | -0.0065 | -0.0000 | 0.0015 | -0.0014 | -0.0017 | 0.0041 | -0.0015 | 0.0001 | 0.0627 | 0.0043 | 0.0013 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.0002 | -0.0002 | -0.0005 | 0.0107 | 0.0035 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0001 | 0.0110 | -0.0053 | 0.0002 | -0.0004 | -0.0008 | 0.0112 | 0.0037 | 0.0027 | |||||||
CCSD(T)=FULL | 0.0001 | -0.0057 | 0.0003 | -0.0002 | -0.0005 | 0.0112 | 0.0039 | 0.0031 | |||||||||
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 |