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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 | 0.0002 | 0.0004 | 0.0004 | 0.0005 | 0.0027 | 0.0029 | 0.0028 | 0.0097 | 0.0011 | 0.0020 | 0.0123 | 0.0087 | 0.0060 | 0.0180 | 0.0084 | ||
MP3=FULL | 0.0026 | 0.0034 | 0.0010 | 0.0019 | 0.0194 | |||||||||||||
MP4=FULL | 0.0004 | 0.0030 | 0.0027 | 0.0019 | 0.0200 | 0.0061 | 0.0198 | |||||||||||
B2PLYP=FULL | 0.0001 | 0.0001 | 0.0001 | 0.0001 | 0.0009 | 0.0009 | 0.0009 | 0.0009 | 0.0009 | 0.0029 | 0.0003 | 0.0006 | 0.0054 | 0.0019 | 0.0055 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0028 | 0.0019 | 0.0200 | 0.0061 | 0.0203 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0026 | 0.0010 | 0.0019 | 0.0197 | 0.0088 | 0.0060 | 0.0196 | 0.0086 | |||||||||
CCSD(T)=FULL | 0.0028 | 0.0010 | 0.0019 | 0.0203 | 0.0092 | 0.0061 | 0.0207 | 0.0091 | ||||||||||
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 |