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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 1.762 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.791 |
|---|---|---|
| composite | G2 | 1.772 |
| G3 | 1.772 | |
| G3B3 | 1.802 | |
| G4 | 1.792 | |
| CBS-Q | 1.774 |
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.825 | 1.886 | 1.787 | 1.837 | 1.771 | 1.772 | 1.768 | 1.774 | 1.774 | 1.775 | 1.766 | 1.782 | 1.777 | 1.773 | 1.771 | 1.777 | 1.772 | 1.769 | 1.773 |
| density functional | LSDA | 1.878 | 1.896 | 1.801 | 1.846 | 1.780 | 1.779 | 1.769 | 1.775 | 1.776 | 1.772 | 1.778 | 1.766 | 1.771 | ||||||
| BLYP | 1.921 | 1.961 | 1.863 | 1.904 | 1.815 | 1.832 | 1.819 | 1.828 | 1.829 | 1.827 | 1.829 | 1.818 | ||||||||
| B1B95 | 1.868 | 1.802 | 1.847 | 1.782 | 1.772 | 1.779 | 1.780 | 1.778 | 1.781 | 1.772 | 1.774 | 1.772 | ||||||||
| B3LYP | 1.886 | 1.923 | 1.825 | 1.870 | 1.802 | 1.802 | 1.793 | 1.800 | 1.801 | 1.800 | 1.802 | 1.802 | 1.793 | 1.798 | 1.792 | 1.788 | ||||
| B3LYPultrafine | 1.802 | 1.792 | 1.793 | 1.789 | ||||||||||||||||
| B3PW91 | 1.874 | 1.906 | 1.809 | 1.854 | 1.788 | 1.788 | 1.780 | 1.786 | 1.786 | 1.785 | 1.789 | 1.780 | 1.780 | |||||||
| mPW1PW91 | 1.866 | 1.897 | 1.802 | 1.847 | 1.782 | 1.782 | 1.774 | 1.780 | 1.780 | 1.780 | 1.783 | 1.775 | ||||||||
| M06-2X | 1.797 | 1.783 | 1.777 | 1.769 | 1.775 | 1.775 | ||||||||||||||
| PBEPBE | 1.899 | 1.931 | 1.834 | 1.877 | 1.806 | 1.806 | 1.795 | 1.803 | 1.803 | 1.802 | 1.804 | 1.795 | 1.792 | |||||||
| PBEPBEultrafine | 1.807 | |||||||||||||||||||
| PBE1PBE | 1.781 | |||||||||||||||||||
| HSEh1PBE | 1.897 | 1.782 | 1.773 | 1.775 | ||||||||||||||||
| TPSSh | 1.794 | 1.790 | 1.789 | 1.787 | ||||||||||||||||
| wB97X-D | 1.799 | 1.786 | 1.783 | 1.784 | 1.788 | 1.783 | 1.780 | 1.780 | ||||||||||||
| B97D3 | 1.866 | 1.802 | 1.798 | 1.799 | 1.789 | 1.810 | 1.794 | 1.799 | 1.799 | |||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.852 | 1.920 | 1.806 | 1.868 | 1.776 | 1.768 | 1.760 | 1.775 | 1.769 | 1.775 | 1.777 | 1.781 | 1.773 | 1.780 | 1.772 | 1.765 | |||
| MP2=FULL | 1.852 | 1.921 | 1.806 | 1.868 | 1.775 | 1.766 | 1.759 | 1.769 | 1.767 | 1.768 | 1.779 | 1.768 | 1.766 | 1.759 | ||||||
| MP3 | 1.775 | |||||||||||||||||||
| MP3=FULL | 1.776 | 1.772 | ||||||||||||||||||
| MP4 | 1.937 | 1.779 | 1.778 | |||||||||||||||||
| B2PLYP | 1.787 | 1.784 | 1.783 | 1.783 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.787 | 1.792 | 1.782 | 1.780 | ||||||||||||||||
| Configuration interaction | CID | 1.906 | 1.798 | 1.858 | 1.766 | 1.768 | ||||||||||||||
| CISD | 1.912 | 1.800 | 1.862 | 1.768 | 1.769 | |||||||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.930 | 1.811 | 1.877 | 1.780 | 1.774 | 1.767 | 1.777 | 1.775 | 1.779 | 1.786 | 1.777 | 1.776 | |||||||
| QCISD(T) | 1.779 | |||||||||||||||||||
| Coupled Cluster | CCD | 1.918 | 1.806 | 1.869 | 1.777 | 1.770 | 1.764 | 1.773 | 1.771 | 1.777 | 1.782 | |||||||||
| CCSD | 1.779 | 1.778 | 1.776 | 1.775 | ||||||||||||||||
| CCSD=FULL | 1.778 | 1.772 | 1.771 | 1.769 | ||||||||||||||||
| CCSD(T) | 1.778 | |||||||||||||||||||
| 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 | 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 | 1.832 | 1.782 | 1.829 | 1.781 | 1.829 | 1.834 | 1.768 | ||
| density functional | B1B95 | 1.851 | 1.795 | |||||||
| B3LYP | 1.871 | 1.813 | 1.865 | 1.810 | 1.860 | 1.862 | 1.785 | |||
| PBEPBE | 1.787 | |||||||||
| Moller Plesset perturbation | MP2 | 1.864 | 1.786 | 1.859 | 1.784 | 1.857 | 1.867 | 1.769 |