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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 1.798 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.744 |
|---|---|---|
| PM3 | 1.780 | |
| PM6 | 1.796 | |
| composite | G2 | 1.784 |
| G3 | 1.784 | |
| G3B3 | 1.835 | |
| G4 | 1.813 | |
| CBS-Q | 1.792 |
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.831 | 1.931 | 1.803 | 1.861 | 1.784 | 1.784 | 1.781 | 1.796 | 1.796 | 1.790 | 1.779 | 1.801 | 1.798 | 1.789 | 1.797 | 1.789 | 1.784 | 1.790 |
| density functional | BLYP | 1.922 | 2.016 | 1.917 | 1.959 | 1.861 | 1.877 | 1.867 | 1.892 | 1.893 | 1.871 | 1.879 | 1.871 | 1.876 | |||||
| B1B95 | 1.871 | 1.839 | 1.888 | 1.805 | 1.810 | 1.802 | 1.818 | 1.818 | 1.807 | 1.815 | 1.801 | 1.808 | 1.809 | ||||||
| B3LYP | 1.889 | 1.976 | 1.869 | 1.916 | 1.835 | 1.835 | 1.828 | 1.847 | 1.833 | 1.821 | 1.844 | 1.840 | 1.830 | 1.839 | 1.830 | 1.826 | |||
| B3LYPultrafine | 1.835 | 1.828 | 1.831 | 1.811 | |||||||||||||||
| B3PW91 | 1.954 | 1.847 | 1.895 | 1.817 | 1.817 | 1.810 | 1.824 | 1.814 | 1.824 | 1.813 | 1.820 | 1.818 | |||||||
| mPW1PW91 | 1.943 | 1.885 | 1.808 | 1.808 | 1.801 | 1.817 | 1.817 | 1.806 | 1.814 | 1.805 | 1.812 | ||||||||
| M06-2X | 1.826 | 1.807 | 1.811 | 1.794 | 1.809 | 1.808 | |||||||||||||
| PBEPBE | 1.980 | 1.842 | 1.843 | 1.833 | 1.852 | 1.852 | 1.837 | 1.825 | 1.846 | 1.835 | 1.836 | ||||||||
| PBEPBEultrafine | 1.842 | ||||||||||||||||||
| PBE1PBE | 1.806 | ||||||||||||||||||
| HSEh1PBE | 1.944 | 1.808 | 1.801 | 1.804 | |||||||||||||||
| TPSSh | 1.833 | 1.830 | 1.828 | 1.827 | |||||||||||||||
| wB97X-D | 1.834 | 1.818 | 1.815 | 1.820 | 1.821 | 1.815 | 1.814 | 1.814 | |||||||||||
| B97D3 | 1.911 | 1.846 | 1.842 | 1.847 | 1.833 | 1.862 | 1.839 | 1.846 | 1.846 | ||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.019 | 1.877 | 1.944 | 1.818 | 1.799 | 1.791 | 1.818 | 1.806 | 1.815 | 1.815 | 1.818 | 1.814 | 1.822 | 1.814 | 1.797 | |||
| MP2=FULL | 2.019 | 1.816 | 1.797 | 1.790 | 1.805 | 1.808 | 1.816 | 1.808 | 1.807 | 1.789 | |||||||||
| MP3 | 1.790 | 1.806 | |||||||||||||||||
| MP3=FULL | 1.805 | 1.802 | |||||||||||||||||
| MP4 | 1.814 | ||||||||||||||||||
| B2PLYP | 1.828 | 1.825 | 1.824 | 1.824 | |||||||||||||||
| B2PLYP=FULLultrafine | 1.820 | 1.831 | 1.818 | 1.817 | |||||||||||||||
| Configuration interaction | CID | 1.783 | |||||||||||||||||
| CISD | 1.785 | ||||||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.990 | 1.815 | 1.804 | 1.801 | 1.812 | 1.811 | 1.811 | |||||||||||
| Coupled Cluster | CCD | 1.808 | |||||||||||||||||
| CCSD | 1.812 | 1.809 | 1.808 | 1.808 | |||||||||||||||
| CCSD=FULL | 1.810 | 1.802 | 1.802 | 1.800 | |||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.852 | 1.791 | 1.851 | 1.795 | 1.859 | 1.866 | 1.790 | ||
| density functional | B1B95 | 1.886 | 1.816 | |||||||
| B3LYP | 1.911 | 1.842 | 1.909 | 1.843 | 1.908 | 1.912 | 1.825 | |||
| PBEPBE | 1.830 | |||||||||
| Moller Plesset perturbation | MP2 | 1.928 | 1.813 | 1.932 | 1.818 | 1.935 | 1.950 | 1.810 |