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 | cc-pCVQZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | 0.0001 | 0.0001 | 0.0001 | 0.0002 | 0.0010 | 0.0010 | 0.0010 | 0.0011 | 0.0011 | 0.0021 | 0.0027 | 0.0020 | 0.0006 | 0.0007 | 0.0044 | 0.0029 | 0.0009 | 0.0057 | 0.0030 | 0.0006 | 0.0020 | 0.0023 | 0.0005 | 0.0009 | 0.0056 |
MP3=FULL | 0.0001 | 0.0001 | 0.0001 | 0.0006 | 0.0006 | 0.0007 | 0.0006 | 0.0006 | 0.0017 | 0.0005 | 0.0004 | 0.0028 | 0.0005 | 0.0036 | 0.0005 | 0.0016 | 0.0019 | 0.0005 | 0.0034 | |||||||
MP4=FULL | 0.0001 | 0.0001 | 0.0001 | 0.0001 | 0.0007 | 0.0007 | 0.0007 | 0.0006 | 0.0007 | 0.0020 | 0.0019 | 0.0019 | 0.0005 | 0.0006 | 0.0035 | 0.0023 | 0.0006 | 0.0045 | 0.0024 | 0.0005 | 0.0015 | 0.0018 | 0.0007 | 0.0043 | ||
B2PLYP=FULL | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0003 | 0.0003 | 0.0003 | 0.0003 | 0.0003 | 0.0006 | 0.0008 | 0.0001 | 0.0002 | 0.0013 | 0.0003 | 0.0016 | 0.0002 | 0.0005 | 0.0006 | 0.0003 | 0.0016 | |||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0010 | 0.0007 | 0.0026 | 0.0007 | 0.0044 | 0.0022 | 0.0009 | 0.0062 | 0.0023 | 0.0009 | 0.0060 | ||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0009 | 0.0017 | 0.0026 | 0.0005 | 0.0007 | 0.0043 | 0.0029 | 0.0008 | 0.0060 | 0.0030 | 0.0006 | 0.0017 | 0.0021 | 0.0009 | 0.0057 | ||||||||||
CCSD(T)=FULL | 0.0001 | 0.0001 | 0.0001 | 0.0001 | 0.0010 | 0.0007 | 0.0007 | 0.0007 | 0.0007 | 0.0018 | 0.0026 | 0.0018 | 0.0006 | 0.0007 | 0.0045 | 0.0028 | 0.0009 | 0.0062 | 0.0030 | 0.0009 | 0.0059 | |||||
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 | cc-pCVQZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |