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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 | 0.0001 | -0.0001 | 0.0004 | 0.0000 | 0.0005 | 0.0018 | 0.0017 | 0.0043 | 0.0011 | 0.0046 | 0.0007 | 0.0014 | 0.0041 | 0.0027 | 0.0026 | 0.0063 | 0.0033 |
MP3=FULL | -0.0031 | 0.0114 | ||||||||||||||||
MP4=FULL | 0.0000 | 0.0021 | 0.0013 | 0.0021 | 0.0046 | 0.0027 | 0.0063 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0023 | 0.0009 | 0.0019 | 0.0050 | 0.0034 | 0.0028 | 0.0067 | 0.0041 | |||||||||
CCSD(T)=FULL | 0.0026 | 0.0008 | 0.0019 | 0.0049 | 0.0034 | 0.0029 | 0.0066 | 0.0040 | ||||||||||
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 |