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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 | 0.0010 | 0.0001 | 0.0011 | 0.0002 | 0.0101 | 0.0101 | 0.0107 | 0.0186 | 0.0186 | 0.0270 | -0.0011 | 0.0008 | 0.0119 | 0.0134 | 0.0023 | 0.0098 | 0.0189 |
MP3=FULL | 0.0096 | 0.0096 | -0.0030 | 0.0011 | 0.0092 | |||||||||||||
MP4=FULL | 0.0008 | 0.0101 | 0.0187 | 0.0016 | 0.0130 | 0.0023 | 0.0107 | |||||||||||
B2PLYP=FULL | 0.0010 | 0.0003 | 0.0004 | 0.0022 | 0.0061 | 0.0061 | 0.0060 | 0.0094 | 0.0094 | 0.0121 | -0.0006 | 0.0006 | 0.0052 | 0.0008 | 0.0035 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0102 | 0.0018 | 0.0117 | 0.0023 | 0.0095 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0101 | 0.0284 | -0.0018 | 0.0016 | 0.0114 | 0.0118 | 0.0023 | 0.0088 | 0.0169 | ||||||||
CCSD(T)=FULL | 0.0101 | -0.0021 | 0.0011 | 0.0116 | 0.0117 | 0.0023 | 0.0094 | 0.0169 | ||||||||||
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 |