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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 1.786 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.425 |
|---|---|---|
| PM3 | 1.612 | |
| PM6 | 1.571 | |
| composite | G2 | 1.729 |
| G3 | 1.729 | |
| G3B3 | 1.683 | |
| G3MP2 | 1.832 | |
| G4 | 1.682 | |
| CBS-Q | 1.730 |
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.624 | 1.768 | 1.729 | 1.801 | 1.729 | 1.729 | 1.739 | 1.727 | 1.727 | 1.719 | 1.824 | 1.738 | 1.757 | 1.732 | 1.724 | 1.769 | 1.734 | 1.725 | 1.835 | 1.822 | 1.857 | 1.824 | 1.733 |
| ROHF | 1.766 | 1.858 | 1.827 | 1.827 | 1.839 | 1.823 | 1.815 | 1.853 | 1.826 | 1.829 | 1.818 | 1.851 | 1.820 | |||||||||||
| density functional | LSDA | 1.606 | 1.679 | 1.679 | 1.711 | 1.667 | 1.667 | 1.670 | 1.664 | 1.664 | 1.654 | 1.679 | 1.662 | 1.682 | 1.661 | 1.772 | 1.763 | 1.791 | 1.766 | |||||
| BLYP | 1.628 | 1.731 | 1.703 | 1.738 | 1.909 | 1.693 | 1.698 | 1.691 | 1.691 | 1.680 | 1.705 | 1.689 | 1.804 | 1.796 | 1.823 | 1.799 | ||||||||
| B1B95 | 1.607 | 1.688 | 1.726 | 1.677 | 1.677 | 1.682 | 1.674 | 1.674 | 1.665 | 1.692 | 1.675 | 1.668 | 1.698 | 1.675 | 1.669 | 1.797 | 1.788 | 1.817 | 1.790 | |||||
| B3LYP | 1.617 | 1.722 | 1.693 | 1.731 | 1.683 | 1.683 | 1.688 | 1.681 | 1.681 | 1.671 | 1.686 | 1.697 | 1.680 | 1.674 | 1.702 | 1.681 | 1.675 | 1.798 | 1.789 | 1.818 | 1.792 | |||
| B3LYPultrafine | 1.683 | 1.690 | ||||||||||||||||||||||
| B3PW91 | 1.612 | 1.720 | 1.690 | 1.727 | 1.679 | 1.679 | 1.683 | 1.676 | 1.676 | 1.667 | 1.693 | 1.676 | 1.797 | 1.787 | 1.817 | 1.789 | ||||||||
| mPW1PW91 | 1.609 | 1.718 | 1.689 | 1.726 | 1.677 | 1.677 | 1.682 | 1.675 | 1.675 | 1.666 | 1.692 | 1.675 | 1.797 | 1.786 | 1.817 | 1.789 | ||||||||
| M06-2X | 1.685 | 1.680 | 1.675 | 1.800 | 1.795 | 1.821 | 1.798 | |||||||||||||||||
| PBEPBE | 1.620 | 1.728 | 1.700 | 1.732 | 1.688 | 1.688 | 1.691 | 1.685 | 1.685 | 1.675 | 1.700 | 1.683 | 1.677 | 1.704 | 1.683 | 1.677 | 1.800 | 1.790 | 1.819 | 1.792 | ||||
| PBEPBEultrafine | 1.803 | |||||||||||||||||||||||
| PBE1PBE | 1.678 | |||||||||||||||||||||||
| HSEh1PBE | 1.720 | 1.800 | 1.683 | 1.675 | 1.798 | 1.787 | 1.818 | 1.789 | ||||||||||||||||
| TPSSh | 1.699 | 1.704 | 1.691 | 1.699 | ||||||||||||||||||||
| wB97X-D | 1.698 | 1.698 | 1.706 | 1.698 | 1.705 | 1.706 | 1.702 | 1.703 | ||||||||||||||||
| B97D3 | 1.946 | 1.909 | 1.915 | 1.907 | 1.700 | 1.970 | 1.906 | 1.964 | 1.963 | |||||||||||||||
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.578 | 1.697 | 1.657 | 1.707 | 1.672 | 1.641 | 1.645 | 1.669 | 1.636 | 1.631 | 1.644 | 1.658 | 1.640 | 1.814 | 1.667 | 1.642 | 1.816 | 1.830 | 1.814 | 1.850 | 1.816 | ||
| MP2=FULL | 1.578 | 1.698 | 1.657 | 1.707 | 1.640 | 1.640 | 1.645 | 1.635 | 1.635 | 1.624 | 1.657 | 1.634 | 1.785 | 1.664 | 1.634 | 1.828 | 1.808 | 1.850 | 1.811 | |||||
| ROMP2 | 1.830 | 1.818 | 1.850 | 1.820 | ||||||||||||||||||||
| MP3 | 1.675 | 1.704 | 1.832 | 1.815 | 1.853 | 1.816 | ||||||||||||||||||
| MP3=FULL | 1.704 | 1.712 | ||||||||||||||||||||||
| MP4 | 1.762 | 1.702 | 1.649 | 1.642 | 1.818 | 1.824 | 1.835 | 1.817 | 1.855 | 1.818 | ||||||||||||||
| B2PLYP | 1.665 | 1.811 | 1.800 | 1.679 | 1.803 | 1.791 | 1.823 | 1.804 | ||||||||||||||||
| B2PLYP=FULL | 1.854 | 1.813 | 1.819 | |||||||||||||||||||||
| B2PLYP=FULLultrafine | 1.665 | 1.677 | 1.661 | 1.661 | ||||||||||||||||||||
| Configuration interaction | CID | 1.757 | 1.731 | 1.691 | 1.752 | 1.685 | 1.837 | 1.679 | 1.820 | 1.814 | 1.854 | 1.821 | ||||||||||||
| CISD | 1.753 | 1.876 | 1.827 | 1.904 | 1.682 | 1.825 | 1.676 | 1.817 | 1.811 | 1.851 | 1.818 | |||||||||||||
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.754 | 1.769 | 1.740 | 1.778 | 1.719 | 1.719 | 1.720 | 1.710 | 1.710 | 1.699 | 1.735 | 1.702 | 1.823 | 1.803 | 1.844 | 1.804 | |||||||
| QCISD(T) | 1.756 | 1.739 | 1.812 | 1.806 | 1.757 | 1.720 | 1.757 | 1.719 | 1.826 | 1.805 | 1.846 | 1.806 | ||||||||||||
| Coupled Cluster | CCD | 1.758 | 1.734 | 1.694 | 1.754 | 1.687 | 1.687 | 1.692 | 1.680 | 1.680 | 1.676 | 1.711 | 1.685 | 1.723 | 1.687 | 1.832 | 1.815 | 1.853 | 1.817 | |||||
| CCSD | 1.692 | 1.810 | 1.804 | 1.845 | 1.811 | 1.822 | 1.803 | 1.843 | 1.805 | |||||||||||||||
| CCSD(T) | 1.754 | 1.696 | 1.811 | 1.805 | 1.713 | 1.685 | 1.676 | 1.859 | 1.686 | 1.825 | 1.803 | 1.844 | 1.805 | |||||||||||
| CCSD(T)=FULL | 1.819 | 1.845 | 1.806 | 1.658 | 1.858 | 1.805 | 1.824 | 1.798 | 1.845 | 1.801 | ||||||||||||||
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | 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 | 1.808 | 1.740 | 1.809 | 1.744 | 1.804 | 1.797 | 1.751 | ||
| density functional | B1B95 | 1.874 | 1.811 | |||||||
| B3LYP | 1.731 | 1.694 | 1.734 | 1.696 | 1.722 | 1.716 | 1.699 | |||
| PBEPBE | 1.901 | |||||||||
| Moller Plesset perturbation | MP2 | 1.703 | 1.647 | 1.702 | 1.645 | 1.698 | 1.692 | 1.669 |