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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 1.767 Å
| Display Options |
|---|
| semi-empirical | AM1 | 2.343 |
|---|---|---|
| PM3 | 1.773 | |
| PM6 | 1.726 | |
| composite | G2 | 1.769 |
| G3 | 1.769 | |
| G3B3 | 1.820 | |
| G3MP2 | 1.769 | |
| G4 | 1.769 | |
| CBS-Q | 1.765 |
| 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-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.778 | 1.727 | 1.725 | 1.757 | 1.809 | 1.762 | 1.782 | 1.766 | 1.768 | 1.758 | 1.759 | 1.775 | 1.766 | 1.760 | 1.758 | 1.762 | 1.760 | 1.764 | |
| ROHF | 1.727 | 1.725 | 1.768 | 1.762 | 1.782 | 1.766 | ||||||||||||||
| density functional | LSDA | 1.799 | 1.732 | 1.724 | 1.755 | 1.806 | 1.803 | 1.809 | 1.796 | 1.800 | 1.780 | 1.799 | 1.789 | 1.795 | ||||||
| BLYP | 1.833 | 1.758 | 1.751 | 1.781 | 1.786 | 1.841 | 1.854 | 1.840 | 1.845 | 1.823 | 1.839 | |||||||||
| B1B95 | 1.808 | 1.732 | 1.764 | 1.805 | 1.803 | 1.809 | 1.791 | 1.791 | 1.784 | 1.793 | 1.787 | dnf | ||||||||
| B3LYP | 1.815 | 1.742 | 1.734 | 1.766 | 1.820 | 1.814 | 1.823 | 1.808 | 1.811 | 1.786 | 1.774 | 1.806 | 1.807 | 1.791 | 1.798 | 1.776 | ||||
| B3LYPultrafine | 1.820 | 1.779 | ||||||||||||||||||
| B3PW91 | 1.809 | dnf | 1.735 | 1.767 | 1.814 | 1.809 | 1.816 | 1.800 | 1.803 | 1.807 | ||||||||||
| mPW1PW91 | 1.805 | 1.739 | 1.732 | 1.763 | 1.810 | 1.804 | 1.811 | 1.794 | 1.796 | 1.786 | 1.803 | |||||||||
| M06-2X | 1.731 | 1.816 | 1.796 | |||||||||||||||||
| PBEPBE | 1.825 | 1.755 | 1.840 | 1.837 | 1.847 | 1.835 | 1.841 | 1.821 | 1.818 | 1.836 | 1.828 | |||||||||
| PBEPBEultrafine | 1.840 | |||||||||||||||||||
| PBE1PBE | 1.811 | |||||||||||||||||||
| HSEh1PBE | 1.811 | 1.812 | 1.795 | |||||||||||||||||
| TPSSh | 1.777 | 1.792 | 1.771 | 1.775 | ||||||||||||||||
| wB97X-D | 1.741 | 1.774 | 1.787 | 1.776 | 1.779 | 1.787 | 1.773 | 1.775 | ||||||||||||
| B97D3 | 1.765 | 1.799 | 1.799 | 1.801 | 1.785 | 1.862 | 1.797 | 1.832 | 1.861 | |||||||||||
| 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-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.786 | 1.741 | 1.736 | 1.773 | 1.779 | 1.801 | 1.845 | 1.778 | 1.798 | 1.780 | 1.796 | 1.782 | 1.800 | 1.789 | |||||
| MP2=FULL | 1.669 | 1.741 | 1.805 | 1.779 | 1.804 | 1.782 | 1.794 | 1.807 | ||||||||||||
| MP3 | 1.796 | 1.774 | ||||||||||||||||||
| MP3=FULL | 1.775 | 1.794 | ||||||||||||||||||
| MP4 | 1.814 | 1.795 | 1.805 | |||||||||||||||||
| B2PLYP | 1.814 | 1.818 | 1.775 | |||||||||||||||||
| B2PLYP=FULL | 1.744 | 1.773 | 1.791 | |||||||||||||||||
| B2PLYP=FULLultrafine | 1.783 | 1.800 | 1.798 | 1.778 | ||||||||||||||||
| Configuration interaction | CID | 1.794 | 1.771 | |||||||||||||||||
| CISD | 1.799 | 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 | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.743 | 1.809 | 1.805 | 1.786 | 1.778 | 1.791 | |||||||||||||
| QCISD(T) | 1.814 | 1.793 | ||||||||||||||||||
| Coupled Cluster | CCD | 1.799 | 1.775 | 1.775 | ||||||||||||||||
| CCSD | 1.806 | 1.781 | ||||||||||||||||||
| CCSD(T) | 1.813 | 1.804 | 1.791 | 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 | aug-cc-pVQZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.809 | 1.784 | 1.763 | 1.768 | 1.761 | 1.767 | 1.764 | ||
| density functional | B1B95 | 1.807 | 1.804 | |||||||
| B3LYP | 1.811 | 1.822 | 1.777 | 1.807 | 1.764 | 1.772 | 1.774 | |||
| PBEPBE | 1.781 | |||||||||
| Moller Plesset perturbation | MP2 | 1.822 | 1.799 | 1.781 | 1.782 | 1.773 | 1.784 | 1.779 |