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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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0000 | 0.0001 | 0.0001 | -0.0000 | -0.0240 | 0.0008 | 0.0009 | -0.0203 | 0.0014 | 0.0019 | 0.0012 | 0.0004 | 0.0046 | 0.0027 | 0.0005 | 0.0628 | 0.0034 | 0.0006 | 0.0066 |
MP3=FULL | 0.0095 | 0.0049 | 0.0006 | 0.0004 | 0.0039 | 0.0005 | 0.0058 | |||||||||||||
MP4=FULL | 0.0003 | 0.0011 | 0.0019 | 0.0004 | 0.0046 | 0.0005 | 0.0073 | 0.0006 | 0.0072 | |||||||||||
B2PLYP=FULL | 0.0000 | 0.0329 | 0.0000 | -0.0000 | 0.0190 | 0.0002 | 0.0239 | 0.0004 | 0.0005 | 0.0005 | 0.0002 | 0.0001 | -0.0182 | 0.0002 | 0.0019 | 0.0002 | 0.0019 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0012 | 0.0008 | 0.0048 | 0.0005 | 0.0063 | 0.0006 | 0.0067 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0008 | 0.0016 | 0.0008 | 0.0004 | 0.0041 | 0.0025 | 0.0005 | 0.0062 | 0.0031 | 0.0006 | 0.0062 | ||||||||
CCSD(T)=FULL | 0.0008 | 0.0008 | 0.0008 | 0.0043 | 0.0020 | 0.0005 | 0.0066 | 0.0031 | 0.0006 | 0.0067 | ||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ |