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 | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0013 | 0.0002 | 0.0012 | -0.0003 | 0.0046 | 0.0046 | 0.0044 | 0.0079 | 0.0079 | 0.0209 | 0.0152 | -0.0011 | 0.0016 | 0.0071 | 0.0100 | 0.0021 | 0.0116 | 0.0139 | 0.0117 | 0.0026 | 0.0144 |
MP3=FULL | 0.0034 | 0.0037 | 0.0094 | -0.0023 | 0.0012 | 0.0049 | 0.0089 | 0.0021 | 0.0114 | |||||||||||||
MP4=FULL | 0.0001 | 0.0039 | 0.0063 | 0.0139 | 0.0016 | 0.0067 | 0.0021 | 0.0111 | 0.0108 | 0.0027 | 0.0131 | |||||||||||
B2PLYP=FULL | 0.0009 | 0.0001 | 0.0004 | 0.0000 | 0.0017 | 0.0017 | 0.0018 | 0.0028 | 0.0028 | 0.0068 | 0.0053 | -0.0004 | 0.0005 | 0.0022 | 0.0007 | 0.0035 | 0.0037 | 0.0009 | 0.0044 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0038 | 0.0117 | 0.0016 | 0.0060 | 0.0021 | 0.0097 | 0.0109 | 0.0026 | 0.0123 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0035 | 0.0179 | 0.0113 | -0.0016 | 0.0014 | 0.0056 | 0.0080 | 0.0018 | 0.0094 | 0.0113 | 0.0105 | 0.0023 | 0.0122 | ||||||||
CCSD(T)=FULL | 0.0037 | 0.0116 | -0.0016 | 0.0014 | 0.0058 | 0.0081 | 0.0020 | 0.0100 | 0.0114 | 0.0097 | 0.0025 | 0.0115 | ||||||||||
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 | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |