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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 1.747 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.822 |
|---|---|---|
| PM6 | 1.790 | |
| composite | G3 | 1.759 |
| G3B3 | 1.796 | |
| G4 | 1.787 | |
| CBS-Q | 1.762 |
| 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 | 1.842 | 1.868 | 1.762 | 1.812 | 1.759 | 1.759 | 1.755 | 1.761 | 1.761 | 1.767 | 1.757 | 1.771 | 1.764 | 1.764 | 1.763 | 1.764 | 1.760 | 1.763 |
| density functional | BLYP | 1.968 | 1.970 | 1.859 | 1.889 | 1.811 | 1.830 | 1.807 | 1.824 | 1.824 | 1.828 | 1.826 | 1.814 | ||||||
| B1B95 | 1.904 | 1.790 | 1.832 | 1.777 | 1.764 | 1.773 | 1.773 | 1.777 | 1.776 | 1.767 | 1.766 | ||||||||
| B3LYP | 1.923 | 1.923 | 1.814 | 1.853 | 1.798 | 1.797 | 1.783 | 1.793 | 1.794 | 1.798 | 1.794 | 1.797 | 1.788 | 1.788 | 1.785 | 1.782 | |||
| B3LYPultrafine | 1.797 | 1.782 | 1.787 | 1.784 | |||||||||||||||
| B3PW91 | 1.911 | 1.906 | 1.800 | 1.839 | 1.784 | 1.784 | 1.772 | 1.780 | 1.780 | 1.785 | 1.784 | 1.777 | |||||||
| mPW1PW91 | 1.900 | 1.896 | 1.790 | 1.832 | 1.778 | 1.778 | 1.766 | 1.774 | 1.774 | 1.779 | 1.778 | 1.772 | |||||||
| M06-2X | 1.783 | 1.776 | 1.762 | ||||||||||||||||
| PBEPBE | 1.944 | 1.939 | 1.830 | 1.864 | 1.805 | 1.806 | 1.787 | 1.800 | 1.800 | 1.804 | 1.803 | 1.791 | 1.789 | ||||||
| PBEPBEultrafine | 1.806 | ||||||||||||||||||
| PBE1PBE | 1.776 | ||||||||||||||||||
| HSEh1PBE | 1.896 | 1.777 | 1.765 | 1.770 | |||||||||||||||
| TPSSh | 1.787 | 1.782 | 1.783 | 1.781 | |||||||||||||||
| wB97X-D | 1.791 | 1.778 | 1.774 | 1.776 | 1.780 | 1.774 | 1.773 | 1.773 | |||||||||||
| B97D3 | 1.863 | 1.798 | 1.793 | 1.795 | 1.785 | 1.806 | 1.791 | 1.793 | 1.793 | ||||||||||
| 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 | 1.878 | 1.918 | 1.790 | 1.848 | 1.767 | 1.760 | 1.749 | 1.766 | 1.762 | 1.770 | 1.769 | 1.774 | 1.763 | 1.768 | 1.759 | |||
| MP2=FULL | 1.878 | 1.919 | 1.790 | 1.848 | 1.759 | 1.758 | 1.748 | 1.761 | 1.760 | 1.762 | 1.773 | 1.758 | 1.753 | ||||||
| MP3 | 1.765 | ||||||||||||||||||
| MP3=FULL | 1.765 | 1.761 | |||||||||||||||||
| MP4 | 1.935 | 1.769 | 1.770 | ||||||||||||||||
| B2PLYP | 1.779 | 1.775 | |||||||||||||||||
| B2PLYP=FULLultrafine | 1.779 | 1.784 | 1.774 | 1.771 | |||||||||||||||
| Configuration interaction | CID | 1.894 | 1.776 | 1.835 | 1.755 | 1.756 | |||||||||||||
| CISD | 1.898 | 1.778 | 1.836 | 1.756 | 1.757 | ||||||||||||||
| 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 | 1.922 | 1.793 | 1.855 | 1.765 | 1.764 | 1.755 | 1.766 | 1.766 | 1.773 | |||||||||
| QCISD(T) | 1.768 | ||||||||||||||||||
| Coupled Cluster | CCD | 1.911 | 1.788 | 1.849 | 1.761 | 1.761 | 1.753 | 1.763 | 1.762 | 1.770 | |||||||||
| CCSD | 1.763 | ||||||||||||||||||
| CCSD(T) | 1.768 | ||||||||||||||||||
| 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 | 1.808 | 1.769 | 1.805 | 1.768 | 1.804 | 1.810 | 1.753 | ||
| density functional | B1B95 | 1.834 | 1.788 | |||||||
| B3LYP | 1.850 | 1.803 | 1.844 | 1.800 | 1.839 | 1.842 | 1.779 | |||
| PBEPBE | 1.785 | |||||||||
| Moller Plesset perturbation | MP2 | 1.841 | 1.773 | 1.837 | 1.772 | 1.836 | 1.845 | 1.761 |