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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 1.934 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.905 |
|---|---|---|
| PM3 | 1.951 | |
| PM6 | 1.944 | |
| composite | G2 | 1.948 |
| G3 | 1.946 | |
| G3B3 | 1.971 | |
| G3MP2 | 1.947 | |
| G4 | 1.960 | |
| CBS-Q | 1.936 |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.906 | 1.999 | 1.953 | 1.995 | 1.948 | 1.947 | 1.946 | 1.945 | 1.946 | 1.923 | 1.942 | 1.950 | 1.947 | 1.943 | 1.941 | 1.949 | 1.943 | 1.940 | 1.949 | 1.943 |
| ROHF | 1.999 | 1.953 | 1.996 | 1.948 | 1.947 | 1.946 | 1.946 | 1.945 | 1.941 | 1.950 | 1.946 | 1.942 | 1.941 | 1.949 | 1.943 | 1.941 | 1.949 | 1.943 | |||
| density functional | LSDA | 1.967 | 1.929 | 1.925 | 1.924 | 1.925 | 1.898 | 1.924 | 1.919 | 1.928 | |||||||||||
| BLYP | 1.951 | 2.025 | 1.987 | 2.039 | 1.986 | 1.989 | 1.990 | 1.991 | 1.991 | 1.960 | 1.985 | 1.993 | 1.987 | 1.986 | 1.993 | 1.986 | 1.993 | 1.986 | |||
| B1B95 | 1.915 | 1.984 | 1.944 | 1.986 | 1.936 | 1.938 | 1.936 | 1.938 | 1.938 | 1.912 | 1.931 | 1.939 | 1.936 | 1.932 | 1.937 | 1.932 | 1.937 | 1.932 | |||
| B3LYP | 1.932 | 2.005 | 1.966 | 2.012 | 1.964 | 1.963 | 1.963 | 1.964 | 1.964 | 1.936 | 1.958 | 1.968 | 1.962 | 1.959 | 1.957 | 1.965 | 1.961 | 1.957 | 1.967 | 1.959 | |
| B3LYPultrafine | 2.004 | 1.964 | 1.963 | 1.963 | 1.963 | 1.936 | 1.958 | 1.966 | 1.961 | 1.959 | 1.966 | 1.961 | 1.967 | 1.959 | |||||||
| B3PW91 | 1.923 | 1.991 | 1.951 | 1.994 | 1.947 | 1.945 | 1.944 | 1.946 | 1.946 | 1.919 | 1.941 | 1.948 | 1.944 | 1.941 | 1.947 | 1.941 | 1.947 | 1.942 | |||
| mPW1PW91 | 1.917 | 1.986 | 1.946 | 1.987 | 1.941 | 1.940 | 1.938 | 1.940 | 1.940 | 1.914 | 1.934 | 1.943 | 1.939 | 1.936 | 1.942 | 1.936 | 1.942 | 1.936 | |||
| M06-2X | 1.913 | 1.993 | 1.952 | 1.985 | 1.942 | 1.940 | 1.938 | 1.942 | 1.942 | 1.917 | 1.938 | 1.945 | 1.939 | 1.938 | 1.943 | 1.939 | 1.943 | 1.939 | |||
| PBEPBE | 1.933 | 2.001 | 1.962 | 2.008 | 1.960 | 1.959 | 1.958 | 1.960 | 1.960 | 1.930 | 1.953 | 1.961 | 1.957 | 1.955 | 1.961 | 1.954 | 1.961 | 1.955 | |||
| PBEPBEultrafine | 2.001 | 1.960 | 1.957 | 1.957 | 1.959 | 1.931 | 1.953 | 1.961 | 1.956 | 1.954 | 1.960 | 1.954 | 1.961 | 1.955 | |||||||
| PBE1PBE | 1.916 | 1.943 | 1.943 | 1.985 | 1.938 | 1.938 | 1.936 | 1.938 | 1.937 | 1.912 | 1.932 | 1.940 | 1.936 | 1.933 | 1.938 | 1.933 | 1.938 | 1.933 | |||
| HSEh1PBE | 1.917 | 1.986 | 1.944 | 1.988 | 1.940 | 1.939 | 1.938 | 1.940 | 1.941 | 1.914 | 1.935 | 1.943 | 1.938 | 1.936 | 1.942 | 1.937 | 1.942 | 1.937 | |||
| TPSSh | 1.930 | 2.002 | 1.960 | 2.005 | 1.948 | 1.955 | 1.946 | 1.956 | 1.956 | 1.929 | 1.951 | 1.959 | 1.954 | 1.943 | 1.950 | 1.957 | 1.952 | 1.950 | 1.958 | 1.952 | |
| wB97X-D | 1.921 | 1.984 | 1.947 | 1.983 | 1.942 | 1.940 | 1.939 | 1.941 | 1.941 | 1.918 | 1.936 | 1.944 | 1.939 | 1.937 | 1.935 | 1.942 | 1.938 | 1.935 | 1.943 | 1.938 | |
| B97D3 | 1.943 | 2.014 | 1.972 | 2.024 | 1.972 | 1.970 | 1.970 | 1.972 | 1.972 | 1.941 | 1.966 | 1.975 | 1.969 | 1.966 | 1.964 | 1.974 | 1.965 | 1.964 | 1.974 | 1.966 | |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.926 | 2.008 | 1.965 | 2.008 | 1.939 | 1.948 | 1.947 | 1.928 | 1.935 | 1.899 | 1.930 | 1.942 | 1.938 | 1.926 | 1.920 | 1.945 | 1.910 | 1.917 | 1.945 | 1.924 |
| MP2=FULL | 1.926 | 2.007 | 1.965 | 2.007 | 1.948 | 1.944 | 1.944 | 1.936 | 1.931 | 1.882 | 1.923 | 1.941 | 1.936 | 1.920 | 1.916 | 1.943 | 1.916 | 1.911 | 1.942 | 1.914 | |
| ROMP2 | 1.926 | 1.965 | 1.965 | 2.008 | 1.951 | 1.948 | 1.947 | 1.939 | 1.935 | 1.913 | 1.930 | 1.942 | 1.939 | 1.926 | 1.946 | 1.945 | 1.924 | ||||
| MP3 | 1.957 | 1.941 | 1.936 | 1.947 | 1.945 | 1.932 | 1.951 | 1.931 | |||||||||||||
| MP3=FULL | 2.012 | 1.968 | 2.011 | 1.942 | 1.949 | 1.937 | 1.941 | 1.937 | 1.904 | 1.930 | 1.947 | 1.943 | 1.927 | 1.950 | 1.923 | 1.949 | 1.921 | ||||
| MP4 | 2.022 | 1.963 | 1.947 | 1.944 | 1.954 | 1.950 | 1.939 | 1.959 | 1.939 | 1.958 | 1.938 | ||||||||||
| MP4=FULL | 2.022 | 1.959 | 1.944 | 1.937 | 1.948 | 1.934 | 1.957 | 1.929 | 1.956 | 1.927 | |||||||||||
| B2PLYP | 1.927 | 2.005 | 1.963 | 2.009 | 1.950 | 1.956 | 1.957 | 1.954 | 1.954 | 1.927 | 1.948 | 1.956 | 1.952 | 1.938 | 1.957 | 1.947 | 1.958 | 1.947 | |||
| B2PLYP=FULL | 1.927 | 2.004 | 1.962 | 2.009 | 1.957 | 1.955 | 1.955 | 1.953 | 1.951 | 1.922 | 1.946 | 1.956 | 1.951 | 1.945 | 1.957 | 1.944 | 1.957 | 1.943 | |||
| B2PLYP=FULLultrafine | 1.927 | 2.005 | 1.962 | 2.009 | 1.957 | 1.955 | 1.955 | 1.953 | 1.951 | 1.922 | 1.946 | 1.956 | 1.951 | 1.945 | 1.957 | 1.944 | 1.957 | 1.943 | |||
| Configuration interaction | CID | 2.009 | 1.964 | 2.009 | 1.951 | 1.940 | 1.936 | 1.930 | 1.940 | 1.926 | 1.944 | 1.924 | |||||||||
| CISD | 2.015 | 1.965 | 2.015 | 1.953 | 1.943 | 1.940 | 1.932 | 1.943 | 1.927 | 1.946 | dnf | ||||||||||
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.023 | 1.973 | 2.025 | 1.952 | 1.958 | 1.957 | 1.950 | 1.946 | 1.913 | 1.940 | 1.952 | 1.950 | 1.935 | 1.955 | 1.934 | 1.955 | 1.933 | |||
| QCISD(T) | 1.965 | 1.954 | 1.945 | 1.957 | 1.953 | 1.941 | 1.961 | 1.940 | 1.960 | 1.939 | |||||||||||
| QCISD(T)=FULL | 1.961 | 1.957 | 1.938 | 1.950 | 1.936 | 1.930 | 1.958 | 1.930 | 1.925 | 1.958 | 1.928 | ||||||||||
| Coupled Cluster | CCD | 2.016 | 1.970 | 2.015 | 1.946 | 1.953 | 1.952 | 1.945 | 1.940 | 1.919 | 1.935 | 1.947 | 1.945 | 1.932 | 1.950 | 1.931 | 1.950 | 1.930 | |||
| CCSD | 1.950 | 1.956 | 1.956 | 1.947 | 1.944 | 1.922 | 1.938 | 1.951 | 1.949 | 1.935 | 1.928 | 1.954 | 1.933 | 1.925 | 1.953 | 1.932 | |||||
| CCSD=FULL | 1.956 | 1.906 | 1.931 | 1.951 | 1.947 | 1.929 | 1.923 | 1.952 | 1.924 | dnf | 1.951 | 1.922 | |||||||||
| CCSD(T) | 1.965 | 1.961 | 1.961 | 1.953 | 1.950 | 1.927 | 1.945 | 1.957 | 1.953 | 1.940 | 1.933 | 1.960 | 1.940 | 1.931 | 1.960 | 1.938 | |||||
| CCSD(T)=FULL | 1.960 | 1.938 | 1.956 | 1.950 | 1.936 | 1.930 | 1.958 | 1.930 | 1.925 | 1.957 | 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 | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.996 | 1.992 | 2.013 | 1.998 | 1.941 | 1.942 | |||
| ROHF | 1.941 | 1.942 | ||||||||
| density functional | LSDA | 1.924 | ||||||||
| BLYP | 1.987 | 1.983 | ||||||||
| B1B95 | 1.997 | 1.933 | 1.931 | |||||||
| B3LYP | 2.024 | 2.019 | 2.028 | 2.018 | 1.960 | 1.957 | ||||
| B3LYPultrafine | 1.960 | 1.957 | ||||||||
| B3PW91 | 1.943 | 1.940 | ||||||||
| mPW1PW91 | 1.937 | 1.934 | ||||||||
| M06-2X | 1.940 | 1.938 | ||||||||
| PBEPBE | 1.956 | 1.953 | ||||||||
| PBEPBEultrafine | 1.956 | 1.953 | ||||||||
| PBE1PBE | 1.934 | 1.932 | ||||||||
| HSEh1PBE | 1.937 | 1.934 | ||||||||
| TPSSh | 1.953 | 1.950 | ||||||||
| wB97X-D | 2.000 | 1.997 | 2.005 | 1.993 | 1.938 | 1.936 | ||||
| B97D3 | 1.969 | 1.964 | ||||||||
| Moller Plesset perturbation | MP2 | 2.020 | 2.016 | 2.028 | 2.019 | 1.924 | 1.924 | |||
| MP2=FULL | 1.919 | 1.922 | ||||||||
| ROMP2 | 1.924 | 1.925 | ||||||||
| MP3 | 1.931 | 1.932 | ||||||||
| MP3=FULL | 1.927 | 1.929 | ||||||||
| MP4 | 1.937 | 1.939 | ||||||||
| MP4=FULL | 1.933 | 1.936 | ||||||||
| B2PLYP | 1.947 | 1.946 | ||||||||
| B2PLYP=FULL | 1.946 | 1.945 | ||||||||
| B2PLYP=FULLultrafine | 1.946 | 1.945 | ||||||||
| Configuration interaction | CID | 1.923 | 1.925 | |||||||
| CISD | 1.926 | 1.926 | ||||||||
| Quadratic configuration interaction | QCISD | 1.934 | 1.935 | |||||||
| QCISD(T) | 1.939 | 1.940 | ||||||||
| QCISD(T)=FULL | 1.935 | 1.937 | ||||||||
| Coupled Cluster | CCD | 1.930 | 1.931 | |||||||
| CCSD | 1.933 | 1.934 | ||||||||
| CCSD=FULL | 1.929 | 1.931 | ||||||||
| CCSD(T) | dnf | 1.940 | ||||||||
| CCSD(T)=FULL | 1.934 | 1.937 |