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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 1.926 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.325 |
|---|---|---|
| PM6 | 1.959 | |
| composite | G2 | 1.885 |
| G3 | 1.885 | |
| G3B3 | 1.894 | |
| G3MP2 | 1.885 | |
| G4 | 1.888 | |
| CBS-Q | 1.892 |
| 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.753 | 1.863 | 1.821 | 1.908 | 1.885 | 1.885 | 1.929 | 1.912 | 1.912 | 1.889 | 1.922 | 1.937 | 1.899 | 1.930 | 1.932 | 1.932 | 1.935 | 1.931 | 1.899 | 1.921 | 1.935 |
| density functional | LSDA | 1.750 | 1.853 | 1.803 | 1.900 | 1.868 | 1.868 | 1.910 | 1.895 | 1.895 | 1.869 | 1.924 | 1.881 | 1.915 | 1.916 | 1.919 | 1.882 | 1.903 | ||||
| BLYP | 1.776 | 1.900 | 1.842 | 1.941 | 1.900 | 1.910 | 1.959 | 1.935 | 1.935 | 1.904 | 1.969 | 1.916 | 1.955 | 1.964 | 1.965 | 1.918 | 1.945 | |||||
| B1B95 | 1.764 | 1.827 | 1.922 | 1.895 | 1.897 | 1.940 | 1.921 | 1.921 | 1.896 | 1.945 | 1.907 | 1.940 | dnf | dnf | 1.907 | 1.929 | ||||||
| B3LYP | 1.765 | 1.877 | 1.825 | 1.919 | 1.892 | 1.892 | 1.940 | 1.918 | 1.918 | 1.890 | 1.934 | 1.949 | 1.900 | 1.938 | 1.941 | 1.944 | 1.946 | 1.944 | 1.903 | 1.928 | ||
| B3LYPultrafine | 1.878 | 1.890 | 1.890 | 1.939 | 1.917 | 1.948 | 1.900 | 1.938 | 1.943 | 1.922 | 1.903 | 1.928 | ||||||||||
| B3PW91 | 1.766 | 1.881 | 1.832 | 1.922 | 1.895 | 1.895 | 1.942 | 1.921 | 1.921 | 1.895 | 1.951 | 1.906 | 1.942 | 1.945 | 1.907 | 1.931 | ||||||
| mPW1PW91 | 1.763 | 1.874 | 1.826 | 1.916 | 1.890 | 1.890 | 1.937 | 1.917 | 1.917 | 1.890 | 1.946 | 1.901 | 1.937 | 1.940 | 1.943 | 1.903 | 1.927 | |||||
| M06-2X | 1.757 | 1.862 | 1.815 | 1.903 | 1.877 | 1.877 | 1.922 | 1.904 | 1.904 | 1.879 | 1.916 | 1.934 | 1.890 | 1.926 | 1.925 | 1.931 | 1.891 | 1.917 | ||||
| PBEPBE | 1.772 | 1.897 | 1.841 | 1.938 | 1.908 | 1.908 | 1.955 | 1.932 | 1.932 | 1.904 | 1.948 | 1.963 | 1.916 | 1.952 | 1.958 | 1.961 | 1.918 | 1.941 | ||||
| PBEPBEultrafine | 1.898 | 1.907 | 1.907 | 1.953 | 1.932 | 1.963 | 1.915 | 1.953 | 1.957 | 1.962 | 1.918 | 1.941 | ||||||||||
| PBE1PBE | 1.762 | 1.823 | 1.916 | 1.889 | 1.889 | 1.936 | 1.915 | 1.915 | 1.889 | 1.944 | 1.900 | 1.936 | 1.940 | 1.942 | 1.901 | 1.925 | ||||||
| HSEh1PBE | 1.762 | 1.872 | 1.823 | 1.916 | 1.889 | 1.889 | 1.936 | 1.915 | 1.915 | 1.889 | 1.944 | 1.900 | 1.935 | 1.939 | 1.941 | 1.901 | 1.925 | |||||
| TPSSh | 1.886 | 1.834 | 1.925 | 1.893 | 1.898 | 1.921 | 1.924 | 1.893 | 1.953 | 1.908 | 1.922 | 1.948 | 1.949 | 1.910 | 1.933 | |||||||
| wB97X-D | 1.855 | 1.893 | 1.922 | 1.911 | 1.929 | 1.922 | 1.924 | 1.927 | ||||||||||||||
| B97D3 | 1.913 | 1.921 | 1.967 | 1.945 | 1.963 | 1.978 | 1.966 | 1.973 | 1.973 | |||||||||||||
| 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.749 | 1.895 | 1.850 | 1.940 | 1.910 | 1.920 | 1.983 | 1.929 | 1.945 | 1.924 | 1.979 | 1.931 | 1.954 | 1.994 | 1.989 | 1.965 | 1.999 | 1.930 | 1.972 | ||
| MP2=FULL | 1.734 | 1.881 | 1.831 | 1.930 | 1.893 | 1.898 | 1.945 | 1.927 | 1.927 | 1.885 | 1.960 | 1.912 | 1.924 | 1.927 | 1.949 | 1.941 | 1.743 | 1.909 | 1.931 | |||
| MP3 | 1.912 | 1.905 | 1.968 | 1.925 | 1.971 | 1.923 | 1.962 | |||||||||||||||
| MP3=FULL | 1.889 | 1.912 | 1.949 | 1.906 | 1.937 | 1.903 | 1.920 | |||||||||||||||
| MP4 | 1.908 | 1.924 | 1.948 | 1.949 | 1.982 | 1.937 | 1.985 | 1.996 | 2.006 | 1.935 | 1.976 | |||||||||||
| MP4=FULL | 1.894 | 1.900 | 1.929 | 1.915 | 1.949 | 1.952 | 1.941 | 1.912 | 1.932 | |||||||||||||
| B2PLYP | 1.757 | 1.882 | 1.830 | 1.923 | 1.897 | 1.897 | 1.952 | 1.923 | 1.923 | 1.900 | 1.955 | 1.908 | 1.926 | 1.956 | 1.960 | 1.909 | 1.939 | |||||
| B2PLYP=FULL | 1.758 | 1.900 | 1.825 | 1.920 | 1.907 | 1.890 | 1.939 | 1.918 | 1.918 | 1.886 | 1.949 | 1.901 | 1.939 | 1.943 | 1.942 | 1.903 | 1.927 | |||||
| B2PLYP=FULLultrafine | 1.889 | 1.901 | 1.939 | 1.943 | ||||||||||||||||||
| Configuration interaction | CID | 1.887 | 1.845 | 1.933 | 1.912 | 1.938 | 1.924 | 1.961 | ||||||||||||||
| CISD | 1.891 | 1.848 | 1.935 | 1.914 | 1.940 | 1.925 | 1.962 | |||||||||||||||
| 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.899 | 1.853 | 1.941 | 1.920 | 1.920 | 1.979 | 1.945 | 1.945 | 1.934 | 1.976 | 1.933 | 1.978 | 1.985 | 1.993 | 1.931 | 1.969 | |||||
| QCISD(T) | 1.920 | 1.946 | 1.978 | 1.933 | 1.980 | 1.987 | 1.998 | 1.931 | 1.971 | |||||||||||||
| QCISD(T)=FULL | 1.897 | 1.939 | 1.912 | 1.945 | 1.919 | 1.944 | 1.933 | 1.737 | 1.909 | 1.928 | ||||||||||||
| QCISD(TQ) | 1.917 | 1.976 | 1.931 | 1.978 | 1.990 | 1.983 | 1.994 | 1.994 | ||||||||||||||
| QCISD(TQ)=FULL | 1.894 | 1.936 | 1.910 | 1.943 | 1.916 | 1.940 | 1.930 | dnf | ||||||||||||||
| Coupled Cluster | CCD | 1.889 | 1.846 | 1.935 | 1.907 | 1.915 | 1.973 | 1.941 | 1.941 | 1.930 | 1.972 | 1.928 | 1.974 | 1.979 | 1.989 | 1.926 | 1.965 | |||||
| CCSD | 1.917 | 1.943 | 1.931 | 1.974 | 1.930 | 1.976 | 1.987 | 1.981 | 1.991 | 1.990 | 1.929 | 1.967 | ||||||||||
| CCSD=FULL | 1.895 | 1.880 | 1.955 | 1.910 | 1.941 | 1.914 | 1.940 | 1.928 | 1.737 | 1.907 | 1.925 | |||||||||||
| CCSD(T) | 1.899 | 1.919 | 1.919 | 1.979 | 1.945 | 1.945 | 1.982 | 1.977 | 1.933 | 1.979 | 1.992 | 1.986 | 1.997 | 1.997 | 1.931 | 1.970 | ||||||
| CCSD(T)=FULL | 1.896 | 1.957 | 1.912 | 1.944 | 1.918 | 1.943 | 1.932 | 1.737 | 1.908 | 1.927 | ||||||||||||
| 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.001 | 1.980 | 1.914 | 1.895 | 1.948 | 1.931 | 1.905 | ||
| density functional | B1B95 | 1.993 | 1.972 | |||||||
| B3LYP | 1.996 | 1.976 | 1.937 | 1.916 | 1.948 | 1.935 | 1.911 | |||
| PBEPBE | 1.919 | |||||||||
| Moller Plesset perturbation | MP2 | 2.015 | 1.999 | 1.941 | 1.921 | 1.960 | 1.964 | 1.946 |