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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 1.697 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.683 |
|---|---|---|
| PM3 | 1.671 | |
| PM6 | 1.699 | |
| composite | G2 | 1.681 |
| G3 | 1.681 | |
| G3B3 | 1.729 | |
| G4 | 1.719 | |
| CBS-Q | 1.688 |
| 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.777 | 1.757 | 1.676 | 1.796 | 1.672 | 1.672 | 1.682 | 1.689 | 1.689 | 1.658 | 1.685 | 1.691 | 1.660 | 1.693 | 1.662 | 1.674 | 1.650 | 1.652 | 1.650 | 1.677 | ||
| ROHF | 1.674 | 1.650 | |||||||||||||||||||||
| density functional | LSDA | 1.856 | 1.725 | 1.857 | 1.708 | 1.708 | 1.729 | 1.741 | 1.741 | 1.692 | 1.743 | 1.732 | 1.708 | 1.738 | 1.713 | 1.708 | 1.694 | 1.699 | 1.694 | ||||
| BLYP | 1.909 | 1.904 | 1.792 | 1.910 | 1.769 | 1.769 | 1.796 | 1.805 | 1.805 | 1.753 | 1.808 | 1.793 | 1.771 | 1.800 | 1.776 | 1.769 | 1.757 | 1.762 | 1.756 | 1.763 | |||
| B1B95 | 1.847 | 1.714 | 1.847 | 1.704 | 1.704 | 1.722 | 1.732 | 1.732 | 1.691 | 1.732 | 1.727 | 1.700 | 1.731 | 1.704 | 1.706 | 1.688 | 1.692 | 1.687 | 1.692 | ||||
| B3LYP | 1.865 | 1.842 | 1.742 | 1.869 | 1.729 | 1.729 | 1.750 | 1.759 | 1.759 | 1.714 | 1.762 | 1.752 | 1.728 | 1.758 | 1.732 | 1.730 | 1.715 | 1.720 | 1.714 | 1.720 | |||
| B3LYPultrafine | 1.842 | 1.729 | 1.729 | 1.751 | 1.759 | 1.762 | 1.751 | 1.728 | 1.758 | 1.732 | 1.730 | 1.715 | 1.720 | 1.714 | 1.720 | ||||||||
| B3PW91 | 1.859 | 1.831 | 1.729 | 1.858 | 1.717 | 1.717 | 1.735 | 1.745 | 1.745 | 1.703 | 1.746 | 1.739 | 1.713 | 1.744 | 1.717 | 1.717 | 1.701 | 1.705 | 1.700 | 1.705 | |||
| mPW1PW91 | 1.849 | 1.819 | 1.719 | 1.849 | 1.708 | 1.708 | 1.726 | 1.735 | 1.735 | 1.695 | 1.736 | 1.730 | 1.704 | 1.735 | 1.708 | 1.709 | 1.692 | 1.696 | 1.692 | 1.696 | |||
| M06-2X | 1.817 | 1.793 | 1.732 | 1.823 | 1.697 | 1.697 | 1.712 | 1.720 | 1.720 | 1.684 | 1.685 | 1.721 | 1.716 | 1.694 | 1.720 | 1.697 | 1.698 | 1.683 | 1.686 | 1.683 | 1.686 | ||
| PBEPBE | 1.894 | 1.881 | 1.765 | 1.894 | 1.745 | 1.745 | 1.769 | 1.779 | 1.779 | 1.731 | 1.739 | 1.781 | 1.769 | 1.745 | 1.775 | 1.750 | 1.746 | 1.731 | 1.736 | 1.730 | 1.736 | ||
| PBEPBEultrafine | 1.880 | 1.745 | 1.745 | 1.769 | 1.780 | 1.781 | 1.769 | 1.745 | 1.775 | 1.750 | 1.747 | 1.731 | 1.737 | 1.730 | 1.736 | ||||||||
| PBE1PBE | 1.846 | 1.716 | 1.847 | 1.706 | 1.706 | 1.724 | 1.733 | 1.733 | 1.693 | 1.734 | 1.728 | 1.702 | 1.733 | 1.706 | 1.708 | 1.690 | 1.694 | 1.689 | 1.694 | ||||
| HSEh1PBE | 1.849 | 1.822 | 1.720 | 1.851 | 1.709 | 1.709 | 1.727 | 1.737 | 1.737 | 1.696 | 1.738 | 1.732 | 1.706 | 1.736 | 1.710 | 1.710 | 1.693 | 1.697 | 1.693 | 1.697 | |||
| TPSSh | 1.874 | 1.848 | 1.744 | 1.872 | 1.729 | 1.729 | 1.749 | 1.758 | 1.758 | 1.715 | 1.759 | 1.752 | 1.725 | 1.756 | 1.729 | 1.731 | 1.713 | 1.717 | 1.712 | ||||
| wB97X-D | 1.844 | 1.811 | 1.716 | 1.840 | 1.707 | 1.707 | 1.724 | 1.732 | 1.732 | 1.693 | 1.734 | 1.728 | 1.703 | 1.734 | 1.707 | 1.707 | 1.691 | 1.695 | 1.691 | 1.695 | |||
| B97D3 | 1.882 | 1.780 | 1.795 | 1.810 | 1.740 | 1.803 | 1.771 | 1.773 | 1.752 | ||||||||||||||
| 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | dnf | 1.860 | 1.734 | 1.908 | 1.720 | 1.720 | 1.746 | 1.750 | 1.750 | 1.702 | 1.753 | 1.747 | 1.707 | 1.758 | 1.716 | 1.726 | 1.696 | 1.704 | 1.695 | 1.705 | ||
| MP2=FULL | dnf | 1.860 | 1.733 | 1.908 | 1.718 | 1.718 | 1.744 | 1.749 | 1.749 | 1.698 | 1.752 | 1.746 | 1.704 | 1.756 | 1.710 | 1.726 | 1.693 | 1.699 | 1.694 | 1.703 | |||
| ROMP2 | 1.726 | 1.696 | 1.704 | 1.695 | |||||||||||||||||||
| MP3 | 1.710 | 1.725 | 1.728 | 1.734 | 1.688 | 1.714 | 1.677 | 1.682 | 1.677 | ||||||||||||||
| MP3=FULL | 1.848 | 1.725 | 1.876 | 1.707 | 1.707 | 1.723 | 1.729 | 1.729 | 1.685 | 1.727 | 1.733 | 1.685 | 1.733 | 1.687 | 1.713 | 1.674 | 1.676 | 1.675 | |||||
| MP4 | 1.923 | 1.731 | 1.770 | 1.774 | 1.763 | 1.721 | 1.778 | 1.735 | 1.741 | 1.709 | 1.723 | 1.709 | |||||||||||
| MP4=FULL | 1.921 | 1.728 | 1.768 | 1.762 | 1.718 | 1.776 | 1.728 | 1.740 | 1.706 | 1.716 | 1.708 | ||||||||||||
| B2PLYP | 1.876 | 1.854 | 1.739 | 1.889 | 1.725 | 1.725 | 1.751 | 1.758 | 1.758 | 1.710 | 1.761 | 1.751 | 1.721 | 1.761 | 1.729 | 1.729 | 1.709 | 1.716 | 1.708 | 1.716 | |||
| B2PLYP=FULL | 1.876 | 1.854 | 1.739 | 1.889 | 1.725 | 1.725 | 1.750 | 1.757 | 1.757 | 1.709 | 1.761 | 1.751 | 1.721 | 1.760 | 1.727 | 1.729 | 1.708 | 1.714 | 1.708 | 1.716 | |||
| B2PLYP=FULLultrafine | 1.876 | 1.854 | 1.738 | 1.889 | 1.724 | 1.724 | 1.750 | 1.757 | 1.757 | 1.710 | 1.761 | 1.751 | 1.721 | 1.760 | 1.727 | 1.729 | 1.708 | 1.714 | 1.708 | 1.716 | |||
| Configuration interaction | CID | 1.804 | 1.705 | 1.841 | 1.692 | 1.709 | 1.694 | 1.659 | 1.662 | 1.659 | |||||||||||||
| CISD | 1.809 | 1.708 | 1.845 | 1.694 | 1.711 | 1.696 | 1.660 | 1.664 | 1.660 | ||||||||||||||
| 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.872 | 1.737 | 1.902 | 1.717 | 1.717 | 1.737 | 1.743 | 1.743 | 1.697 | 1.741 | 1.744 | 1.698 | 1.747 | 1.704 | 1.724 | 1.687 | 1.693 | 1.686 | ||||
| QCISD(T) | 1.727 | 1.761 | 1.760 | 1.759 | 1.711 | 1.762 | 1.720 | 1.737 | 1.700 | 1.708 | 1.699 | ||||||||||||
| QCISD(T)=FULL | 1.725 | 1.749 | 1.759 | 1.708 | 1.760 | 1.713 | 1.737 | 1.696 | 1.701 | 1.698 | |||||||||||||
| Coupled Cluster | CCD | 1.841 | 1.724 | 1.873 | 1.709 | 1.709 | 1.726 | 1.731 | 1.731 | 1.688 | 1.729 | 1.733 | 1.689 | 1.736 | 1.694 | 1.714 | 1.678 | 1.683 | 1.678 | ||||
| CCSD | 1.714 | 1.694 | 1.737 | 1.740 | 1.694 | 1.742 | 1.699 | 1.721 | 1.683 | 1.688 | 1.683 | 1.689 | |||||||||||
| CCSD=FULL | 1.712 | 1.689 | 1.735 | 1.740 | 1.691 | 1.740 | 1.694 | 1.720 | 1.680 | 1.682 | 1.681 | 1.687 | |||||||||||
| CCSD(T) | 1.726 | 1.726 | 1.759 | 1.757 | 1.757 | 1.709 | 1.760 | 1.718 | 1.736 | 1.698 | 1.706 | 1.697 | |||||||||||
| CCSD(T)=FULL | 1.723 | 1.756 | 1.757 | 1.706 | 1.758 | 1.711 | 1.735 | 1.694 | 1.699 | 1.696 | |||||||||||||
| 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.827 | 1.689 | 1.824 | 1.691 | 1.829 | 1.833 | 1.670 | ||
| density functional | B3LYP | 1.895 | 1.752 | 1.893 | 1.754 | 1.899 | 1.903 | 1.721 | ||
| PBEPBE | 1.732 | |||||||||
| wB97X-D | 1.868 | 1.729 | 1.866 | 1.731 | 1.869 | 1.872 | ||||
| Moller Plesset perturbation | MP2 | 1.985 | 1.755 | 1.963 | 1.756 | 2.019 | 1.999 | 1.717 |