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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 1.646 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.573 |
|---|---|---|
| PM3 | 1.622 | |
| PM6 | 1.526 | |
| composite | G2 | 1.632 |
| G3 | 1.632 | |
| G3B3 | 1.673 | |
| G3MP2 | 1.632 | |
| G4 | 1.649 | |
| CBS-Q | 1.636 |
| 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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.675 | 1.677 | 1.617 | 1.737 | 1.632 | 1.632 | 1.641 | 1.640 | 1.640 | 1.613 | 1.613 | 1.639 | 1.652 | 1.621 | 1.617 | 1.655 | 1.624 | 1.618 | 1.612 | 1.612 | 1.654 | 1.624 | ||
| ROHF | 1.612 | ||||||||||||||||||||||||
| density functional | LSDA | 1.743 | 1.725 | 1.640 | 1.777 | 1.656 | 1.656 | 1.679 | 1.680 | 1.680 | 1.641 | 1.681 | 1.661 | 1.694 | 1.648 | 1.649 | |||||||||
| BLYP | 1.782 | 1.777 | 1.685 | 1.827 | 1.679 | 1.702 | 1.732 | 1.730 | 1.730 | 1.689 | 1.705 | 1.742 | 1.727 | 1.711 | 1.745 | 1.719 | 1.698 | 1.699 | 1.744 | 1.718 | |||||
| B1B95 | 1.734 | 1.717 | 1.638 | 1.771 | 1.653 | 1.656 | 1.673 | 1.675 | 1.675 | 1.642 | 1.646 | 1.676 | 1.679 | 1.653 | 1.686 | 1.657 | 1.642 | 1.642 | dnf | 1.657 | |||||
| B3LYP | 1.747 | 1.735 | 1.655 | 1.788 | 1.673 | 1.673 | 1.696 | 1.694 | 1.694 | 1.658 | 1.669 | 1.702 | 1.696 | 1.676 | 1.673 | 1.710 | 1.682 | 1.675 | 1.664 | 1.665 | 1.708 | 1.682 | |||
| B3LYPultrafine | 1.734 | 1.673 | 1.673 | 1.695 | 1.694 | 1.658 | 1.669 | 1.702 | 1.696 | 1.676 | 1.710 | 1.682 | 1.664 | 1.665 | 1.708 | 1.682 | |||||||||
| B3PW91 | 1.742 | 1.728 | 1.649 | 1.781 | 1.665 | 1.665 | 1.684 | 1.685 | 1.685 | 1.651 | 1.658 | 1.690 | 1.688 | 1.667 | 1.699 | 1.671 | 1.655 | 1.656 | 1.698 | 1.671 | |||||
| mPW1PW91 | 1.734 | 1.719 | 1.642 | 1.773 | 1.659 | 1.659 | 1.677 | 1.677 | 1.677 | 1.644 | 1.651 | 1.682 | 1.681 | 1.659 | 1.691 | 1.663 | 1.647 | 1.648 | 1.690 | 1.663 | |||||
| M06-2X | 1.709 | 1.700 | 1.634 | 1.752 | 1.649 | 1.649 | 1.665 | 1.666 | 1.666 | 1.636 | 1.643 | 1.670 | 1.670 | 1.651 | 1.679 | 1.655 | 1.641 | 1.642 | 1.678 | 1.655 | |||||
| PBEPBE | 1.770 | 1.760 | 1.670 | 1.811 | 1.687 | 1.687 | 1.712 | 1.712 | 1.712 | 1.675 | 1.686 | 1.721 | 1.711 | 1.693 | 1.726 | 1.699 | 1.681 | 1.681 | 1.725 | 1.699 | |||||
| PBEPBEultrafine | 1.760 | 1.687 | 1.687 | 1.712 | 1.711 | 1.674 | 1.686 | 1.721 | 1.711 | 1.693 | 1.726 | 1.699 | 1.681 | 1.681 | 1.725 | 1.699 | |||||||||
| PBE1PBE | 1.732 | 1.640 | 1.640 | 1.772 | 1.658 | 1.657 | 1.676 | 1.676 | 1.676 | 1.643 | 1.650 | 1.681 | 1.680 | 1.658 | 1.690 | 1.662 | 1.646 | 1.647 | 1.689 | 1.662 | |||||
| HSEh1PBE | 1.734 | 1.720 | 1.642 | 1.774 | 1.659 | 1.659 | 1.678 | 1.678 | 1.678 | 1.645 | 1.652 | 1.684 | 1.682 | 1.660 | 1.693 | 1.665 | 1.649 | 1.650 | 1.692 | 1.665 | |||||
| TPSSh | 1.753 | 1.737 | 1.655 | 1.789 | 1.671 | 1.671 | 1.691 | 1.691 | 1.691 | 1.657 | 1.665 | 1.697 | 1.694 | 1.673 | 1.669 | 1.705 | 1.677 | 1.671 | 1.661 | 1.662 | 1.704 | 1.677 | |||
| wB97X-D | 1.735 | 1.717 | 1.643 | 1.769 | 1.659 | 1.659 | 1.676 | 1.677 | 1.677 | 1.644 | 1.651 | 1.682 | 1.681 | 1.659 | 1.655 | 1.692 | 1.663 | 1.656 | 1.647 | 1.648 | 1.691 | 1.663 | |||
| B97D3 | 1.774 | 1.764 | 1.673 | 1.817 | 1.689 | 1.689 | 1.712 | 1.712 | 1.712 | 1.675 | 1.685 | 1.720 | 1.712 | 1.693 | 1.690 | 1.726 | 1.698 | 1.692 | 1.680 | 1.681 | 1.725 | 1.698 | |||
| B97D3ultrafine | 1.698 | ||||||||||||||||||||||||
| 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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.720 | 1.718 | 1.644 | 1.786 | 1.659 | 1.666 | 1.688 | 1.660 | 1.676 | 1.644 | 1.652 | 1.685 | 1.685 | 1.656 | 1.652 | 1.704 | 1.664 | 1.655 | 1.645 | 1.646 | 1.702 | 1.664 | ||
| MP2=FULL | 1.719 | 1.718 | 1.644 | 1.786 | 1.657 | 1.663 | 1.685 | 1.676 | 1.676 | 1.640 | 1.651 | 1.684 | 1.685 | 1.646 | 1.649 | 1.701 | 1.659 | 1.651 | 1.643 | 1.649 | 1.644 | 1.653 | 1.700 | 1.656 | |
| MP3 | 1.656 | 1.653 | 1.634 | 1.665 | 1.675 | 1.639 | 1.629 | 1.629 | 1.684 | 1.644 | |||||||||||||||
| MP3=FULL | 1.708 | 1.637 | 1.773 | 1.651 | 1.654 | 1.670 | 1.661 | 1.661 | 1.628 | 1.632 | 1.665 | 1.674 | 1.637 | 1.684 | 1.640 | 1.627 | 1.628 | 1.682 | 1.637 | ||||||
| MP4 | 1.764 | 1.729 | 1.671 | 1.685 | 1.651 | dnf | 1.694 | 1.693 | 1.662 | dnf | dnf | 1.651 | 1.651 | dnf | dnf | ||||||||||
| MP4=FULL | 1.729 | 1.668 | 1.685 | dnf | 1.692 | 1.659 | dnf | dnf | 1.648 | 1.650 | dnf | dnf | |||||||||||||
| B2PLYP | 1.734 | 1.727 | 1.648 | 1.788 | 1.668 | 1.668 | 1.691 | 1.687 | dnf | 1.651 | 1.662 | 1.695 | 1.691 | 1.655 | 1.707 | 1.674 | 1.656 | 1.656 | 1.705 | 1.674 | |||||
| B2PLYP=FULL | 1.734 | 1.727 | 1.648 | 1.788 | 1.667 | 1.667 | 1.692 | 1.687 | 1.687 | 1.650 | 1.662 | 1.694 | 1.690 | 1.666 | 1.706 | 1.673 | 1.655 | 1.656 | 1.704 | 1.672 | |||||
| B2PLYP=FULLultrafine | 1.734 | 1.727 | 1.648 | 1.788 | 1.667 | 1.667 | 1.691 | 1.687 | 1.687 | 1.650 | 1.662 | 1.694 | 1.690 | 1.666 | 1.706 | 1.673 | 1.655 | 1.662 | 1.656 | 1.663 | 1.704 | 1.672 | |||
| Configuration interaction | CID | 1.738 | 1.697 | 1.631 | 1.760 | 1.646 | 1.650 | 1.650 | 1.619 | 1.620 | 1.663 | 1.627 | 1.617 | 1.617 | 1.669 | 1.630 | |||||||||
| CISD | 1.738 | 1.699 | 1.632 | 1.762 | 1.646 | 1.651 | 1.651 | 1.620 | 1.621 | 1.664 | 1.628 | 1.618 | 1.618 | dnf | dnf | ||||||||||
| 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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.759 | 1.718 | 1.645 | 1.787 | 1.663 | 1.663 | 1.682 | 1.672 | 1.672 | 1.639 | 1.643 | 1.676 | 1.683 | 1.647 | 1.697 | 1.654 | 1.637 | 1.637 | 1.695 | 1.654 | ||||
| QCISD(T) | 1.667 | 1.679 | 1.652 | 1.685 | 1.688 | 1.654 | 1.704 | 1.663 | 1.644 | 1.644 | 1.702 | 1.663 | |||||||||||||
| QCISD(T)=FULL | 1.664 | 1.685 | 1.650 | 1.687 | dnf | 1.647 | 1.701 | 1.658 | 1.649 | 1.641 | 1.643 | 1.700 | 1.654 | ||||||||||||
| Coupled Cluster | CCD | 1.756 | 1.709 | 1.639 | 1.776 | 1.654 | 1.658 | 1.674 | 1.664 | 1.664 | 1.633 | 1.637 | 1.669 | 1.676 | 1.641 | 1.689 | 1.647 | 1.631 | 1.632 | dnf | 1.647 | ||||
| CCSD | 1.661 | 1.660 | 1.678 | 1.669 | 1.669 | 1.636 | 1.640 | 1.673 | 1.680 | 1.644 | 1.639 | 1.693 | 1.651 | dnf | 1.634 | 1.635 | 1.691 | 1.650 | |||||||
| CCSD=FULL | 1.658 | 1.632 | 1.638 | 1.672 | 1.679 | 1.642 | dnf | 1.690 | 1.646 | dnf | 1.632 | 1.633 | dnf | dnf | |||||||||||
| CCSD(T) | 1.666 | 1.665 | 1.686 | 1.677 | 1.677 | 1.644 | 1.650 | 1.683 | 1.687 | 1.653 | dnf | 1.702 | 1.661 | dnf | 1.642 | 1.643 | dnf | dnf | |||||||
| CCSD(T)=FULL | 1.663 | dnf | 1.682 | 1.686 | 1.650 | dnf | 1.699 | 1.656 | dnf | 1.639 | 1.641 | dnf | dnf | ||||||||||||
| 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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | 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 | 1.777 | 1.647 | 1.773 | 1.650 | 1.758 | 1.759 | 1.613 | ||
| density functional | BLYP | 1.703 | ||||||||
| B1B95 | 1.814 | 1.681 | 1.644 | |||||||
| B3LYP | 1.830 | 1.698 | 1.826 | 1.700 | 1.815 | 1.815 | 1.668 | |||
| B3LYPultrafine | 1.668 | |||||||||
| B3PW91 | 1.657 | |||||||||
| mPW1PW91 | 1.650 | |||||||||
| M06-2X | 1.642 | |||||||||
| PBEPBE | 1.685 | |||||||||
| PBEPBEultrafine | 1.685 | |||||||||
| PBE1PBE | 1.649 | |||||||||
| HSEh1PBE | 1.651 | |||||||||
| TPSSh | 1.664 | |||||||||
| wB97X-D | 1.812 | 1.683 | 1.807 | 1.686 | 1.795 | 1.792 | 1.650 | |||
| B97D3 | 1.684 | |||||||||
| Moller Plesset perturbation | MP2 | 1.848 | 1.696 | 1.838 | 1.697 | 1.825 | 1.826 | 1.648 | ||
| MP2=FULL | 1.647 | |||||||||
| MP3 | 1.631 | |||||||||
| MP3=FULL | 1.629 | |||||||||
| MP4 | 1.655 | |||||||||
| MP4=FULL | 1.654 | |||||||||
| B2PLYP | 1.660 | |||||||||
| B2PLYP=FULL | 1.659 | |||||||||
| B2PLYP=FULLultrafine | 1.659 | |||||||||
| Configuration interaction | CID | 1.619 | ||||||||
| CISD | 1.619 | |||||||||
| Quadratic configuration interaction | QCISD | 1.639 | ||||||||
| QCISD(T) | 1.647 | |||||||||
| QCISD(T)=FULL | 1.645 | |||||||||
| Coupled Cluster | CCD | 1.633 | ||||||||
| CCSD | 1.637 | |||||||||
| CCSD=FULL | 1.635 | |||||||||
| CCSD(T) | 1.645 | |||||||||
| CCSD(T)=FULL | 1.644 |