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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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0007 | -0.0006 | -0.1241 | 0.0061 | 0.1223 | 0.0011 | 0.0011 | 0.1211 | 0.0003 | 0.0031 | 0.0010 | -0.1223 | 0.0008 | -0.1054 | 0.0012 | 0.0010 | -0.1035 | 0.0015 | 0.0040 | 0.0063 | 0.0032 | 0.0009 | 0.0032 |
MP3=FULL | -0.0940 | 0.0973 | -0.0003 | 0.0007 | 0.0013 | 0.0036 | 0.0058 | 0.0026 | 0.0023 | |||||||||||||||
MP4=FULL | -0.1164 | -0.0003 | 0.0010 | 0.0011 | 0.0012 | 0.0044 | 0.0027 | 0.0047 | 0.0017 | 0.0013 | ||||||||||||||
B2PLYP=FULL | 0.0001 | -0.0097 | 0.0005 | 0.0001 | -0.0011 | 0.0005 | -0.0017 | 0.0000 | -0.0003 | 0.0021 | 0.0009 | -0.0001 | 0.0004 | 0.0103 | 0.0005 | 0.0020 | 0.0012 | 0.0018 | 0.0009 | 0.0005 | 0.0021 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.0051 | 0.0029 | 0.0018 | 0.0039 | 0.0018 | 0.0070 | 0.0017 | ||||||||||||||||
Coupled Cluster | CCSD=FULL | -0.0064 | 0.0186 | 0.0044 | -0.0003 | 0.0012 | 0.0012 | 0.0033 | 0.0012 | 0.0024 | 0.0042 | 0.0020 | 0.0023 | |||||||||||
CCSD(T)=FULL | -0.0084 | -0.0004 | 0.0016 | -0.0100 | -0.0131 | -0.0091 | 0.0056 | -0.0121 | -0.0090 | -0.0125 | 0.0054 | |||||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |