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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) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0001 | 0.0000 | 0.0000 | 0.0000 | 0.0001 | 0.0006 | 0.0005 | -0.0051 | 0.0006 | 0.0008 | 0.0009 | 0.0015 | 0.0003 | 0.0006 | 0.0012 | 0.0016 | 0.0008 | 0.0025 | 0.0013 | 0.0005 | 0.0007 | 0.0005 | 0.0026 |
MP3=FULL | 0.0000 | 0.0000 | 0.0003 | 0.0069 | 0.0007 | 0.0044 | 0.0004 | 0.0006 | 0.0009 | 0.0010 | 0.0002 | 0.0007 | 0.0016 | 0.0008 | 0.0032 | 0.0005 | 0.0027 | |||||||
MP4=FULL | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0001 | 0.0006 | 0.0005 | 0.0003 | 0.0006 | 0.0009 | 0.0010 | 0.0015 | 0.0001 | 0.0005 | 0.0017 | 0.0016 | 0.0005 | 0.0033 | 0.0013 | 0.0005 | 0.0029 | |||
B2PLYP=FULL | 0.0000 | 0.0000 | 0.0000 | 0.0000 | -0.0059 | 0.0002 | 0.0003 | 0.0001 | 0.0002 | -0.0062 | 0.0003 | 0.0004 | 0.0000 | 0.0001 | -0.0064 | 0.0005 | 0.0001 | -0.0064 | 0.0004 | 0.0001 | 0.0007 | |||
Coupled Cluster | CCSD=FULL | 0.0000 | 0.0001 | 0.0001 | 0.0000 | 0.0001 | 0.0006 | 0.0005 | 0.0007 | 0.0006 | 0.0008 | 0.0010 | 0.0016 | 0.0001 | 0.0004 | 0.0013 | 0.0017 | 0.0005 | 0.0026 | 0.0014 | 0.0005 | 0.0027 | ||
CCSD(T)=FULL | 0.0000 | 0.0000 | 0.0000 | 0.0004 | 0.0006 | 0.0006 | 0.0003 | 0.0009 | 0.0007 | 0.0016 | 0.0001 | 0.0007 | 0.0020 | 0.0016 | 0.0007 | 0.0034 | 0.0014 | 0.0005 | 0.0007 | |||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |