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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 1.656 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.799 |
|---|---|---|
| composite | G2 | 1.652 |
| G3B3 | 1.703 | |
| G4 | 1.691 | |
| CBS-Q | 1.672 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.696 | 1.659 | 1.672 | 1.696 | 1.653 | 1.653 | 1.649 | 1.660 | 1.660 | 1.636 | 1.649 | 1.675 | 1.642 | 1.664 | 1.643 | 1.643 | |
| density functional | LSDA | 1.759 | 1.696 | 1.696 | 1.729 | 1.685 | 1.685 | 1.686 | 1.701 | 1.701 | 1.664 | 1.708 | 1.682 | 1.705 | 1.683 | |||
| BLYP | 1.791 | 1.715 | 1.730 | 1.767 | 1.836 | 1.719 | 1.723 | 1.744 | 1.744 | 1.698 | 1.747 | 1.722 | ||||||
| B1B95 | 1.750 | 1.695 | 1.726 | 1.681 | 1.681 | 1.680 | 1.696 | 1.696 | 1.662 | 1.704 | 1.676 | 1.698 | 1.677 | |||||
| B3LYP | 1.760 | 1.693 | 1.707 | 1.740 | 1.694 | 1.694 | 1.695 | 1.712 | 1.712 | 1.674 | 1.703 | 1.719 | 1.692 | 1.715 | 1.693 | |||
| B3LYPultrafine | 1.694 | 1.694 | ||||||||||||||||
| B3PW91 | 1.760 | 1.691 | 1.704 | 1.735 | 1.689 | 1.689 | 1.689 | 1.706 | 1.706 | 1.670 | 1.714 | 1.685 | ||||||
| mPW1PW91 | 1.753 | 1.686 | 1.699 | 1.730 | 1.684 | 1.684 | 1.683 | 1.699 | 1.699 | 1.665 | 1.708 | 1.679 | 1.702 | 1.680 | ||||
| M06-2X | 1.691 | 1.677 | 1.674 | |||||||||||||||
| PBEPBE | 1.787 | 1.709 | 1.723 | 1.757 | 1.710 | 1.710 | 1.713 | 1.732 | 1.732 | 1.690 | 1.737 | 1.710 | 1.734 | 1.711 | ||||
| PBE1PBE | 1.684 | |||||||||||||||||
| HSEh1PBE | 1.687 | 1.685 | 1.685 | 1.681 | ||||||||||||||
| TPSSh | 1.835 | 1.833 | 1.835 | 1.836 | ||||||||||||||
| wB97X-D | 1.836 | 1.834 | 1.833 | 1.837 | 1.835 | 1.833 | 1.835 | 1.834 | ||||||||||
| B97D3 | 1.836 | 1.835 | 1.834 | 1.839 | 1.836 | 1.716 | 1.836 | 1.706 | 1.705 | |||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.730 | 1.683 | 1.698 | 1.736 | 1.834 | 1.688 | 1.690 | 1.837 | 1.697 | 1.669 | 1.687 | 1.708 | 1.673 | 1.705 | |||
| MP2=FULL | 1.730 | 1.682 | 1.698 | 1.734 | 1.684 | 1.684 | 1.685 | 1.696 | 1.696 | 1.656 | 1.707 | 1.669 | 1.703 | |||||
| MP3 | 1.679 | 1.834 | ||||||||||||||||
| MP3=FULL | 1.834 | 1.832 | ||||||||||||||||
| MP4 | 1.686 | 1.691 | 1.702 | 1.677 | ||||||||||||||
| B2PLYP | 1.689 | 1.835 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.688 | 1.713 | 1.682 | 1.682 | ||||||||||||||
| Configuration interaction | CID | 1.671 | 1.685 | 1.715 | 1.668 | 1.671 | ||||||||||||
| CISD | 1.672 | 1.686 | 1.716 | 1.668 | 1.672 | |||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.681 | 1.698 | 1.732 | 1.684 | 1.684 | 1.684 | 1.691 | 1.691 | 1.704 | 1.666 | |||||||
| QCISD(T) | 1.687 | 1.709 | 1.672 | |||||||||||||||
| Coupled Cluster | CCD | 1.678 | 1.694 | 1.728 | 1.680 | 1.680 | 1.680 | 1.686 | 1.686 | 1.660 | 1.700 | 1.662 | 1.694 | 1.663 | ||||
| CCSD | 1.682 | 1.703 | 1.664 | |||||||||||||||
| CCSD(T) | 1.686 | 1.708 | 1.671 | |||||||||||||||
| CCSD(T)=FULL | 1.707 | 1.667 | ||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.718 | 1.718 | 1.713 | 1.706 | 1.832 | ||||
| density functional | B3LYP | 1.772 | 1.773 | 1.762 | 1.757 | 1.835 | ||||
| PBEPBE | 1.837 | |||||||||
| Moller Plesset perturbation | MP2 | 1.783 | 1.782 | 1.769 | 1.765 | 1.835 |