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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 1.893 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.694 |
|---|---|---|
| PM3 | 1.715 | |
| PM6 | 1.820 | |
| composite | G2 | 1.859 |
| G3 | 1.859 | |
| G3B3 | 1.904 | |
| G4 | 1.885 | |
| CBS-Q | 1.859 |
| 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.808 | 1.929 | 1.853 | 1.938 | 1.859 | 1.859 | 1.859 | 1.854 | 1.855 | 1.855 | 1.850 | 1.862 | 1.867 | 1.857 | 1.853 | 1.870 | 1.857 | 1.853 | 1.857 | 1.851 | 1.852 | 1.865 | 1.852 | 1.858 |
| density functional | LSDA | 1.871 | 1.972 | 1.894 | 1.981 | 1.905 | 1.905 | 1.905 | 1.897 | 1.897 | 1.896 | 1.904 | 1.911 | 1.895 | 1.911 | 1.894 | 1.898 | 1.888 | 1.887 | ||||||
| BLYP | 1.888 | 1.997 | 1.916 | 2.006 | 1.906 | 1.929 | 1.929 | 1.922 | 1.923 | 1.919 | 1.927 | 1.932 | 1.918 | 1.934 | 1.920 | 1.911 | 1.911 | ||||||||
| B1B95 | 1.855 | 1.883 | 1.966 | 1.889 | 1.891 | 1.891 | 1.886 | 1.886 | 1.885 | 1.889 | 1.898 | 1.883 | 1.896 | 1.882 | 1.884 | 1.877 | 1.876 | ||||||||
| B3LYP | 1.865 | 1.972 | 1.893 | 1.982 | 1.904 | 1.904 | 1.904 | 1.898 | 1.898 | 1.895 | 1.888 | 1.904 | 1.909 | 1.895 | 1.890 | 1.910 | 1.895 | 1.890 | 1.897 | 1.889 | 1.888 | ||||
| B3LYPultrafine | 1.904 | 1.904 | 1.909 | 1.895 | 1.910 | 1.885 | 1.888 | ||||||||||||||||||
| B3PW91 | 1.861 | 1.968 | 1.890 | 1.974 | 1.898 | 1.898 | 1.898 | 1.891 | 1.891 | 1.890 | 1.898 | 1.904 | 1.891 | 1.905 | 1.892 | 1.884 | 1.884 | ||||||||
| mPW1PW91 | 1.856 | 1.963 | 1.885 | 1.969 | 1.893 | 1.893 | 1.893 | 1.886 | 1.886 | 1.886 | 1.893 | 1.899 | 1.886 | 1.901 | 1.886 | 1.888 | 1.880 | 1.880 | |||||||
| M06-2X | 1.841 | 1.946 | 1.874 | 1.957 | 1.883 | 1.883 | 1.883 | 1.877 | 1.877 | 1.877 | 1.872 | 1.883 | 1.889 | 1.878 | 1.891 | 1.877 | 1.879 | 1.872 | 1.872 | ||||||
| PBEPBE | 1.880 | 1.989 | 1.910 | 1.996 | 1.920 | 1.920 | 1.920 | 1.913 | 1.913 | 1.911 | 1.904 | 1.919 | 1.925 | 1.911 | 1.926 | 1.911 | 1.913 | 1.904 | 1.904 | ||||||
| PBEPBEultrafine | 1.920 | 1.919 | 1.925 | 1.911 | 1.925 | 1.911 | 1.904 | ||||||||||||||||||
| PBE1PBE | 1.855 | 1.886 | 1.970 | 1.894 | 1.894 | 1.893 | 1.887 | 1.887 | 1.887 | 1.894 | 1.900 | 1.887 | 1.901 | 1.887 | 1.881 | ||||||||||
| HSEh1PBE | 1.856 | 1.965 | 1.887 | 1.972 | 1.895 | 1.895 | 1.895 | 1.889 | 1.889 | 1.888 | 1.895 | 1.901 | 1.888 | 1.903 | 1.888 | 1.889 | 1.882 | 1.882 | |||||||
| TPSSh | 1.975 | 1.895 | 1.979 | 1.890 | 1.902 | 1.890 | 1.896 | 1.885 | 1.903 | 1.909 | 1.885 | 1.910 | 1.895 | 1.889 | |||||||||||
| wB97X-D | 1.871 | 1.877 | 1.877 | 1.872 | 1.877 | 1.877 | 1.872 | 1.872 | |||||||||||||||||
| B97D3 | 1.940 | 1.898 | 1.898 | 1.894 | 1.887 | 1.915 | 1.892 | 1.906 | 1.906 | ||||||||||||||||
| 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.946 | 2.080 | 1.920 | 2.077 | 1.907 | 1.934 | 1.934 | 1.901 | 1.926 | 1.928 | 1.937 | 1.948 | 1.926 | 1.917 | 1.952 | 1.927 | 1.917 | 1.934 | 1.919 | 1.920 | 1.945 | 1.919 | ||
| MP2=FULL | 1.945 | 2.081 | 1.918 | 2.077 | 1.932 | 1.932 | 1.932 | 1.925 | 1.925 | 1.919 | 1.938 | 1.947 | 1.922 | 1.914 | 1.950 | 1.914 | 1.913 | 1.931 | 1.912 | 1.910 | 1.944 | 1.914 | |||
| MP3 | 1.897 | 1.889 | 1.902 | 1.913 | 1.894 | 1.902 | 1.889 | 1.890 | |||||||||||||||||
| MP3=FULL | 1.887 | 1.887 | 1.903 | 1.912 | 1.891 | 1.882 | |||||||||||||||||||
| MP4 | 2.052 | 1.932 | 1.925 | 1.925 | 1.939 | 1.949 | 1.929 | 1.953 | 1.929 | 1.935 | 1.922 | 1.923 | |||||||||||||
| MP4=FULL | 2.054 | 1.930 | 1.926 | 1.947 | 1.925 | 1.951 | 1.922 | 1.914 | |||||||||||||||||
| B2PLYP | 1.889 | 2.009 | 1.905 | 2.016 | 1.917 | 1.917 | 1.917 | 1.910 | 1.910 | 1.909 | 1.918 | 1.925 | 1.893 | 1.927 | 1.909 | 1.912 | 1.902 | 1.902 | |||||||
| B2PLYP=FULL | 1.889 | 2.010 | 1.904 | 2.016 | 1.917 | 1.917 | 1.916 | 1.910 | 1.910 | 1.906 | 1.918 | 1.924 | 1.908 | 1.926 | 1.907 | 1.899 | |||||||||
| B2PLYP=FULLultrafine | 1.917 | 1.924 | 1.908 | 1.907 | |||||||||||||||||||||
| Configuration interaction | CID | 1.982 | 1.880 | 1.990 | 1.891 | 1.882 | 1.877 | ||||||||||||||||||
| CISD | 1.985 | 1.883 | 1.993 | 1.893 | 1.885 | 1.879 | |||||||||||||||||||
| 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.012 | 1.899 | 2.019 | 1.911 | 1.911 | 1.911 | 1.902 | 1.902 | 1.904 | 1.914 | 1.924 | 1.902 | 1.927 | 1.902 | 1.911 | 1.896 | 1.896 | |||||||
| QCISD(T) | 1.922 | 1.914 | 1.928 | 1.939 | 1.917 | 1.942 | 1.917 | 1.926 | 1.911 | 1.911 | |||||||||||||||
| Coupled Cluster | CCD | 2.006 | 1.894 | 2.013 | 1.905 | 1.905 | 1.904 | 1.896 | 1.896 | 1.898 | 1.908 | 1.918 | 1.896 | 1.921 | 1.896 | 1.906 | 1.890 | 1.890 | |||||||
| CCSD | 1.909 | 1.900 | 1.912 | 1.922 | 1.900 | 1.889 | 1.925 | 1.900 | 1.889 | 1.909 | 1.894 | 1.894 | |||||||||||||
| CCSD=FULL | 1.907 | 1.912 | 1.920 | 1.896 | 1.887 | 1.923 | 1.893 | 1.886 | 1.885 | ||||||||||||||||
| CCSD(T) | 2.021 | 1.921 | 1.921 | 1.921 | 1.913 | 1.913 | 1.907 | 1.926 | 1.937 | 1.916 | 1.905 | 1.941 | 1.916 | 1.905 | 1.925 | 1.910 | 1.910 | 1.935 | 1.910 | ||||||
| CCSD(T)=FULL | 1.919 | 1.927 | 1.935 | 1.912 | 1.902 | 1.939 | 1.909 | 1.902 | 1.923 | 1.906 | 1.901 | 1.933 | 1.905 | ||||||||||||
| 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | 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 | 1.956 | 1.889 | 1.953 | 1.876 | 1.944 | 1.929 | 1.853 | ||
| density functional | B1B95 | 2.003 | 1.932 | |||||||
| B3LYP | 2.007 | 1.933 | 2.005 | 1.925 | 1.997 | 1.974 | 1.881 | |||
| PBEPBE | 1.891 | |||||||||
| Moller Plesset perturbation | MP2 | 2.103 | 1.973 | 2.096 | 1.961 | 2.089 | 2.073 | 1.897 |