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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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0015 | 0.0004 | 0.0002 | 0.0014 | 0.0015 | 0.0039 | 0.0039 | 0.0059 | 0.0104 | 0.0124 | -0.0002 | 0.0006 | 0.0058 | 0.0197 | 0.0032 | 0.0117 | 0.0274 |
MP3=FULL | 0.0013 | 0.0039 | -0.0016 | 0.0005 | 0.0039 | |||||||||||||
MP4=FULL | 0.0005 | 0.0016 | 0.0102 | 0.0010 | 0.0057 | 0.0034 | 0.0114 | |||||||||||
B2PLYP=FULL | 0.0009 | 0.0002 | 0.0000 | 0.0006 | 0.0005 | 0.0013 | 0.0013 | 0.0024 | 0.0035 | 0.0042 | -0.0001 | 0.0000 | 0.0018 | 0.0011 | 0.0036 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0014 | 0.0008 | 0.0049 | 0.0032 | 0.0104 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0014 | 0.0118 | -0.0008 | 0.0007 | 0.0048 | 0.0179 | 0.0033 | 0.0103 | 0.0248 | ||||||||
CCSD(T)=FULL | 0.0014 | -0.0010 | 0.0008 | 0.0049 | 0.0185 | 0.0032 | 0.0104 | 0.0255 | ||||||||||
STO-3G | 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 |