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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 1.641 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.419 |
|---|---|---|
| composite | G2 | 1.600 |
| G3 | 1.600 | |
| G3B3 | 1.649 | |
| G4 | 1.628 | |
| CBS-Q | 1.600 |
| 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(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.750 | 1.759 | 1.591 | 1.757 | 1.600 | 1.597 | 1.597 | 1.594 | 1.594 | 1.567 | 1.603 | 1.610 | 1.572 | 1.611 | 1.573 | 1.561 | 1.606 | 1.561 | 1.573 | |
| density functional | LSDA | 2.074 | 1.678 | 1.947 | 1.687 | 1.685 | 1.694 | 1.697 | 1.699 | 1.645 | 1.708 | 1.706 | 1.662 | 1.718 | 1.666 | 1.634 | 1.698 | 1.636 | |||
| BLYP | 2.205 | 2.010 | 1.779 | 2.072 | 1.669 | 1.783 | 1.803 | 1.805 | 1.805 | 1.740 | 1.819 | 1.806 | 1.761 | 1.727 | 1.797 | 1.728 | |||||
| B1B95 | 2.053 | 1.664 | 1.918 | 1.671 | 1.671 | 1.674 | 1.676 | 1.676 | 1.632 | 1.684 | 1.688 | 1.643 | 1.694 | 1.645 | 1.622 | 1.681 | 1.622 | ||||
| B3LYP | 2.096 | 1.910 | 1.703 | 1.963 | 1.710 | 1.708 | 1.718 | 1.719 | 1.720 | 1.668 | 1.730 | 1.729 | 1.683 | 1.740 | 1.687 | 1.657 | 1.721 | 1.658 | |||
| B3LYPultrafine | 1.710 | 1.636 | |||||||||||||||||||
| B3PW91 | 2.086 | 1.892 | 1.684 | 1.946 | 1.690 | 1.688 | 1.694 | 1.697 | 1.697 | 1.649 | 1.705 | 1.708 | 1.662 | 1.638 | 1.700 | 1.640 | |||||
| mPW1PW91 | 2.055 | 1.868 | 1.669 | 1.921 | 1.675 | 1.673 | 1.679 | 1.680 | 1.681 | 1.637 | 1.688 | 1.693 | 1.648 | 1.700 | 1.651 | 1.626 | 1.685 | 1.627 | |||
| M06-2X | 1.943 | 1.803 | 1.648 | 1.840 | 1.654 | 1.652 | 1.655 | 1.657 | 1.657 | 1.623 | 1.614 | 1.663 | 1.669 | 1.631 | 1.674 | 1.633 | 1.615 | 1.663 | 1.615 | ||
| PBEPBE | 2.168 | 1.966 | 1.737 | 2.030 | 1.742 | 1.740 | 1.755 | 1.757 | 1.757 | 1.701 | 1.767 | 1.763 | 1.716 | 1.778 | 1.723 | 1.687 | 1.753 | 1.688 | |||
| PBE1PBE | 2.052 | 1.666 | 1.917 | 1.672 | 1.672 | 1.676 | 1.677 | 1.678 | 1.635 | 1.685 | 1.690 | 1.645 | 1.697 | 1.648 | 1.624 | 1.682 | 1.625 | ||||
| HSEh1PBE | 2.060 | 1.483 | 1.669 | 1.924 | 1.675 | 1.673 | 1.679 | 1.681 | 1.681 | 1.637 | 1.689 | 1.693 | 1.413 | 1.701 | 1.651 | 1.627 | 1.685 | 1.628 | |||
| TPSSh | 1.650 | 1.650 | 1.629 | 1.635 | |||||||||||||||||
| wB97X-D | 1.634 | 1.635 | 1.635 | 1.634 | 1.639 | 1.635 | 1.620 | 1.621 | |||||||||||||
| B97D3 | 1.684 | 1.658 | 1.659 | 1.657 | 1.632 | 1.776 | 1.644 | 1.726 | 1.725 | ||||||||||||
| 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(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | dnf | 1.898 | 1.693 | 1.976 | 1.644 | 1.693 | 1.705 | 1.640 | 1.693 | 1.646 | 1.706 | 1.716 | 1.658 | 1.736 | 1.663 | 1.637 | 1.707 | 1.638 | ||
| MP2=FULL | dnf | 1.899 | 1.693 | 1.977 | 1.691 | 1.690 | 1.702 | 1.689 | 1.691 | 1.639 | 1.704 | 1.714 | 1.653 | 1.732 | 1.656 | 1.633 | 1.706 | 1.634 | |||
| MP3 | 1.663 | 1.632 | |||||||||||||||||||
| MP3=FULL | 1.631 | 1.632 | |||||||||||||||||||
| MP4 | dnf | 1.712 | 1.722 | 1.674 | 1.651 | 1.651 | |||||||||||||||
| B2PLYP | 1.431 | ||||||||||||||||||||
| B2PLYP=FULLultrafine | 1.704 | 1.726 | 1.672 | 1.677 | |||||||||||||||||
| Configuration interaction | CID | 1.782 | 1.635 | 1.807 | 1.631 | 1.621 | |||||||||||||||
| CISD | 1.790 | 1.637 | 1.819 | 1.633 | 1.623 | ||||||||||||||||
| 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(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.980 | 1.682 | dnf | 1.677 | 1.676 | 1.684 | 1.671 | 1.673 | 1.627 | 1.683 | 1.696 | 1.635 | 1.707 | 1.638 | 1.618 | 1.689 | 1.618 | |||
| QCISD(T) | 1.700 | 1.460 | 1.443 | 1.714 | 1.727 | 1.659 | 1.638 | 1.718 | 1.639 | ||||||||||||
| Coupled Cluster | CCD | 1.846 | 1.666 | 1.878 | 1.664 | 1.663 | 1.669 | 1.657 | 1.659 | 1.619 | 1.667 | 1.681 | 1.626 | 1.674 | |||||||
| CCSD | 1.673 | 1.691 | 1.632 | 1.615 | 1.684 | 1.616 | |||||||||||||||
| CCSD(T) | 1.698 | 1.457 | 1.441 | 1.710 | 1.723 | 1.657 | 1.636 | 1.714 | 1.637 | ||||||||||||
| CCSD(T)=FULL | 1.694 | 1.708 | 1.722 | 1.651 | 1.631 | 1.633 | |||||||||||||||
| 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(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 | 1.760 | 1.618 | 1.757 | 1.616 | 1.762 | 1.764 | 1.573 | ||
| density functional | B3LYP | 1.977 | 1.739 | 1.971 | 1.736 | 1.990 | 1.993 | 1.623 | ||
| PBEPBE | 1.634 | |||||||||
| Moller Plesset perturbation | MP2 | 1.988 | 1.736 | 1.997 | 1.731 | 2.013 | 2.052 | 1.614 |