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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 1.718 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.821 |
|---|---|---|
| PM3 | 1.775 | |
| PM6 | 1.790 | |
| composite | G2 | 1.778 |
| G3 | 1.778 | |
| G3B3 | 1.762 | |
| G4 | 1.738 | |
| CBS-Q | 1.775 |
| 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-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.850 | 2.945 | 1.858 | 2.902 | 1.778 | 1.778 | 1.769 | 1.780 | 1.780 | 1.727 | 1.741 | 1.764 | 1.795 | 1.743 | 1.739 | 1.774 | 1.742 | 1.738 | 1.772 | 1.741 |
| ROHF | 1.838 | 1.812 | 1.864 | 1.772 | 1.772 | 1.766 | 1.772 | 1.772 | 1.743 | 1.761 | 1.783 | 1.744 | 1.741 | 1.770 | 1.743 | 1.740 | 1.769 | 1.743 | |||
| density functional | LSDA | 1.835 | 1.759 | 1.837 | 1.727 | 1.727 | 1.721 | 1.729 | 1.729 | 1.687 | 1.718 | 1.738 | 1.703 | 1.727 | 1.701 | ||||||
| BLYP | 1.868 | 1.862 | 1.812 | 1.889 | 1.782 | 1.782 | 1.775 | 1.790 | 1.790 | 1.736 | 1.753 | 1.776 | 1.794 | 1.757 | 1.779 | 1.754 | 1.779 | 1.754 | |||
| B1B95 | 1.835 | 1.776 | 1.776 | 1.847 | 1.737 | 1.737 | 1.728 | 1.741 | 1.741 | 1.695 | 1.707 | 1.728 | 1.748 | 1.710 | 1.734 | 1.708 | 1.733 | 1.707 | |||
| B3LYP | 1.848 | 1.841 | 1.795 | 1.867 | 1.759 | 1.759 | 1.751 | 1.764 | 1.764 | 1.714 | 1.728 | 1.750 | 1.771 | 1.732 | 1.727 | 1.756 | 1.729 | 1.726 | 1.755 | 1.729 | |
| B3LYPultrafine | 1.841 | 1.759 | 1.759 | 1.751 | 1.764 | 1.714 | 1.728 | 1.750 | 1.771 | 1.732 | 1.756 | 1.729 | 1.755 | 1.729 | |||||||
| B3PW91 | 1.843 | 1.832 | 1.784 | 1.856 | 1.746 | 1.746 | 1.737 | 1.750 | 1.750 | 1.703 | 1.715 | 1.736 | 1.757 | 1.719 | 1.743 | 1.716 | 1.742 | 1.716 | |||
| mPW1PW91 | 1.839 | 1.829 | 1.781 | 1.852 | 1.742 | 1.742 | 1.733 | 1.746 | 1.746 | 1.699 | 1.711 | 1.733 | 1.754 | 1.714 | 1.739 | 1.712 | 1.738 | 1.712 | |||
| M06-2X | 1.826 | 1.831 | 1.782 | 1.849 | 1.739 | 1.739 | 1.730 | 1.745 | 1.745 | 1.699 | 1.711 | 1.731 | 1.753 | 1.713 | 1.737 | 1.711 | 1.736 | 1.711 | |||
| PBEPBE | 1.856 | 1.845 | 1.793 | 1.870 | 1.760 | 1.760 | 1.753 | 1.766 | 1.766 | 1.716 | 1.732 | 1.753 | 1.771 | 1.735 | 1.758 | 1.732 | 1.757 | 1.732 | |||
| PBEPBEultrafine | 1.845 | 1.760 | 1.760 | 1.753 | 1.766 | 1.716 | 1.732 | 1.753 | 1.771 | 1.735 | 1.758 | 1.732 | 1.757 | 1.732 | |||||||
| PBE1PBE | 1.837 | 1.780 | 1.780 | 1.851 | 1.740 | 1.740 | 1.732 | 1.744 | 1.744 | 1.698 | 1.709 | 1.731 | 1.752 | 1.713 | 1.737 | 1.710 | 1.736 | 1.710 | |||
| HSEh1PBE | 1.839 | 1.831 | 1.783 | 1.855 | 1.743 | 1.743 | 1.734 | 1.748 | 1.748 | 1.700 | 1.712 | 1.734 | 1.755 | 1.716 | 1.740 | 1.713 | 1.739 | 1.713 | |||
| TPSSh | 1.851 | 1.843 | 1.794 | 1.865 | 1.757 | 1.757 | 1.748 | 1.761 | 1.761 | 1.712 | 1.726 | 1.748 | 1.768 | 1.730 | 1.725 | 1.753 | 1.727 | 1.724 | 1.752 | 1.727 | |
| wB97X-D | 1.837 | 1.825 | 1.777 | 1.847 | 1.735 | 1.735 | 1.726 | 1.739 | 1.739 | 1.692 | 1.704 | 1.726 | 1.747 | 1.708 | 1.704 | 1.732 | 1.706 | 1.703 | 1.731 | 1.705 | |
| B97D3 | 1.863 | 1.847 | 1.795 | 1.875 | 1.763 | 1.763 | 1.756 | 1.768 | 1.768 | 1.717 | 1.733 | 1.754 | 1.774 | 1.736 | 1.731 | 1.760 | 1.733 | 1.730 | 1.759 | 1.733 | |
| 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-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.817 | 1.802 | 1.786 | 1.803 | 1.753 | 1.753 | 1.745 | 1.748 | 1.748 | 1.697 | 1.706 | 1.737 | 1.760 | 1.708 | 1.698 | 1.746 | 1.702 | 1.693 | 1.744 | 1.701 |
| MP2=FULL | 1.817 | 1.802 | 1.786 | 1.802 | 1.750 | 1.750 | 1.742 | 1.748 | 1.748 | 1.685 | 1.701 | 1.737 | 1.758 | 1.704 | 1.696 | 1.743 | 1.694 | 1.688 | 1.741 | 1.689 | |
| ROMP2 | 1.844 | 1.824 | 1.824 | 1.901 | 1.771 | 1.771 | 1.762 | 1.766 | 1.766 | 1.704 | 1.715 | 1.751 | 1.780 | 1.716 | 1.762 | 1.759 | 1.710 | ||||
| MP3 | 1.771 | 1.769 | 1.755 | 1.776 | 1.728 | ||||||||||||||||
| MP3=FULL | 1.766 | 1.758 | 1.755 | 1.775 | 1.725 | ||||||||||||||||
| MP4 | 1.814 | 1.768 | 1.763 | 1.751 | 1.774 | 1.722 | 1.759 | 1.716 | |||||||||||||
| MP4=FULL | 1.814 | 1.765 | 1.762 | 1.773 | 1.718 | 1.757 | 1.708 | ||||||||||||||
| B2PLYP | 1.844 | 1.844 | 1.798 | 1.866 | 1.754 | 1.754 | 1.744 | 1.756 | 1.756 | 1.704 | 1.715 | 1.742 | 1.766 | 1.720 | 1.748 | 1.715 | 1.747 | 1.714 | |||
| B2PLYP=FULL | 1.844 | 1.844 | 1.798 | 1.865 | 1.753 | 1.753 | 1.743 | 1.756 | 1.756 | 1.701 | 1.714 | 1.742 | 1.766 | 1.718 | 1.747 | 1.713 | 1.746 | 1.711 | |||
| B2PLYP=FULLultrafine | 1.844 | 1.844 | 1.798 | 1.865 | 1.753 | 1.753 | 1.743 | 1.756 | 1.756 | 1.701 | 1.714 | 1.742 | 1.766 | 1.718 | 1.747 | 1.713 | 1.746 | 1.711 | |||
| Configuration interaction | CID | 1.816 | 1.800 | 1.821 | 1.769 | 1.764 | 1.722 | 1.775 | 1.723 | 1.759 | 1.717 | ||||||||||
| CISD | 1.852 | 1.811 | 1.876 | 1.771 | 1.766 | 1.719 | 1.779 | 1.721 | 1.758 | 1.715 | |||||||||||
| 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-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.886 | 1.831 | 1.912 | 1.781 | 1.781 | 1.773 | 1.777 | 1.777 | 1.718 | 1.729 | 1.762 | 1.790 | 1.729 | 1.770 | 1.725 | 1.768 | 1.724 | |||
| QCISD(T) | 1.786 | 1.783 | 1.731 | 1.767 | 1.798 | 1.733 | 1.774 | 1.727 | 1.772 | 1.726 | |||||||||||
| QCISD(T)=FULL | 1.783 | 1.773 | 1.727 | 1.797 | 1.728 | 1.720 | 1.771 | 1.719 | 1.713 | 1.769 | 1.715 | ||||||||||
| Coupled Cluster | CCD | 1.815 | 1.800 | 1.818 | 1.771 | 1.771 | 1.763 | 1.766 | 1.766 | 1.715 | 1.725 | 1.755 | 1.776 | 1.727 | 1.763 | 1.721 | 1.761 | 1.720 | |||
| CCSD | 1.777 | 1.777 | 1.766 | 1.773 | 1.773 | 1.712 | 1.723 | 1.757 | 1.787 | 1.725 | 1.715 | 1.765 | 1.719 | 1.711 | 1.762 | 1.718 | |||||
| CCSD=FULL | 1.774 | 1.703 | 1.719 | 1.756 | 1.786 | 1.720 | 1.712 | 1.762 | 1.712 | 1.706 | 1.759 | 1.708 | |||||||||
| CCSD(T) | 1.782 | 1.782 | 1.772 | 1.779 | 1.779 | 1.717 | 1.728 | 1.763 | 1.793 | 1.730 | 1.720 | 1.770 | 1.725 | 1.715 | 1.768 | 1.723 | |||||
| CCSD(T)=FULL | 1.779 | 1.724 | 1.762 | 1.792 | 1.726 | 1.718 | dnf | 1.718 | 1.711 | 1.765 | 1.712 | ||||||||||
| 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-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 8.011 | 8.018 | 8.025 | 5.878 | 1.745 | 1.742 | |||
| ROHF | 1.745 | 1.744 | ||||||||
| density functional | LSDA | 1.705 | ||||||||
| BLYP | 1.759 | 1.755 | ||||||||
| B1B95 | 1.712 | 1.708 | ||||||||
| B3LYP | 1.876 | 1.875 | 1.884 | 1.872 | 1.734 | 1.730 | ||||
| B3LYPultrafine | 1.734 | 1.730 | ||||||||
| B3PW91 | 1.721 | 1.717 | ||||||||
| mPW1PW91 | 1.717 | 1.712 | ||||||||
| M06-2X | 1.716 | 1.711 | ||||||||
| PBEPBE | 1.737 | 1.733 | ||||||||
| PBEPBEultrafine | 1.737 | 1.733 | ||||||||
| PBE1PBE | 1.714 | 1.711 | ||||||||
| HSEh1PBE | 1.718 | 1.714 | ||||||||
| TPSSh | 1.731 | 1.728 | ||||||||
| wB97X-D | 1.854 | 1.854 | 1.865 | 1.851 | 1.710 | 1.706 | ||||
| B97D3 | 1.739 | 1.734 | ||||||||
| Moller Plesset perturbation | MP2 | 1.797 | 1.798 | 1.807 | 1.798 | 1.709 | 1.707 | |||
| MP2=FULL | 1.706 | 1.705 | ||||||||
| ROMP2 | 1.718 | 1.716 | ||||||||
| MP3 | 1.729 | |||||||||
| MP3=FULL | 1.726 | |||||||||
| MP4 | 1.723 | |||||||||
| MP4=FULL | 1.720 | |||||||||
| B2PLYP | 1.721 | 1.718 | ||||||||
| B2PLYP=FULL | 1.720 | 1.717 | ||||||||
| B2PLYP=FULLultrafine | 1.720 | 1.717 | ||||||||
| Configuration interaction | CID | 1.724 | 1.721 | |||||||
| CISD | 1.722 | 1.719 | ||||||||
| Quadratic configuration interaction | QCISD | 1.731 | 1.729 | |||||||
| QCISD(T) | 1.734 | 1.732 | ||||||||
| QCISD(T)=FULL | 1.731 | 1.729 | ||||||||
| Coupled Cluster | CCD | 1.728 | 1.726 | |||||||
| CCSD | 1.726 | 1.724 | ||||||||
| CCSD=FULL | 1.723 | 1.721 | ||||||||
| CCSD(T) | 1.731 | 1.729 | ||||||||
| CCSD(T)=FULL | 1.728 | 1.726 |