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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 1.736 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.765 |
|---|---|---|
| PM3 | 1.748 | |
| PM6 | 1.729 | |
| composite | G2 | 1.750 |
| G3 | 1.750 | |
| G3B3 | 1.738 | |
| G4 | 1.724 | |
| CBS-Q | 1.749 |
| 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 | 1.635 | 1.714 | 1.714 | 1.744 | 1.750 | 1.749 | 1.754 | 1.728 | 1.726 | 1.733 | 1.734 | 1.743 | 1.747 | 1.727 | 1.728 | 1.754 | 1.732 | 1.731 | 1.748 | 1.732 |
| density functional | BLYP | 1.668 | 1.723 | 1.723 | 1.740 | 1.748 | 1.748 | 1.761 | 1.736 | 1.733 | 1.732 | 1.741 | 1.748 | 1.746 | 1.731 | 1.760 | 1.738 | 1.752 | 1.739 | ||
| B1B95 | 1.652 | dnf | dnf | 1.735 | 1.742 | 1.742 | 1.751 | 1.726 | 1.723 | 1.726 | 1.731 | 1.739 | 1.740 | 1.722 | 1.751 | dnf | 1.744 | 1.729 | |||
| B3LYP | 1.654 | 1.712 | 1.712 | 1.733 | 1.739 | 1.739 | 1.751 | 1.725 | 1.722 | 1.724 | 1.731 | 1.739 | 1.737 | 1.721 | 1.723 | 1.750 | 1.728 | 1.728 | 1.743 | 1.728 | |
| B3LYPultrafine | 1.712 | 1.739 | 1.739 | 1.751 | 1.725 | 1.724 | 1.731 | 1.739 | 1.737 | 1.721 | 1.750 | 1.728 | 1.743 | 1.728 | |||||||
| B3PW91 | 1.655 | 1.716 | 1.716 | 1.738 | 1.744 | 1.744 | 1.753 | 1.729 | 1.726 | 1.728 | 1.733 | 1.742 | 1.742 | 1.724 | 1.753 | 1.730 | 1.746 | 1.730 | |||
| mPW1PW91 | 1.651 | 1.712 | 1.712 | 1.735 | 1.741 | 1.741 | 1.750 | 1.726 | 1.722 | 1.725 | 1.730 | 1.739 | 1.740 | 1.721 | 1.750 | 1.727 | 1.743 | 1.727 | |||
| M06-2X | 1.643 | 1.708 | 1.708 | 1.732 | 1.740 | 1.739 | 1.748 | 1.723 | 1.721 | 1.724 | 1.729 | 1.739 | 1.736 | 1.722 | 1.747 | 1.727 | 1.740 | 1.728 | |||
| PBEPBE | 1.666 | 1.722 | 1.722 | 1.741 | 1.748 | 1.747 | 1.759 | 1.733 | 1.730 | 1.732 | 1.738 | 1.745 | 1.746 | 1.728 | 1.759 | 1.735 | 1.751 | 1.735 | |||
| PBEPBEultrafine | 1.722 | 1.748 | 1.747 | 1.759 | 1.733 | 1.732 | 1.738 | 1.745 | 1.746 | 1.728 | 1.759 | 1.735 | 1.751 | 1.735 | |||||||
| PBE1PBE | 1.650 | 1.712 | 1.712 | 1.734 | 1.740 | 1.740 | 1.749 | 1.724 | 1.721 | 1.725 | 1.728 | 1.737 | 1.739 | 1.720 | 1.749 | 1.726 | 1.742 | 1.726 | |||
| HSEh1PBE | 1.651 | 1.712 | 1.712 | 1.734 | 1.741 | 1.740 | 1.750 | 1.724 | 1.722 | 1.725 | 1.729 | 1.738 | 1.739 | 1.721 | 1.750 | 1.727 | 1.743 | 1.727 | |||
| TPSSh | 1.657 | 1.717 | 1.717 | 1.737 | 1.745 | 1.745 | 1.753 | 1.729 | 1.726 | 1.729 | 1.734 | 1.742 | 1.743 | 1.725 | 1.726 | 1.753 | 1.731 | 1.730 | 1.746 | 1.731 | |
| wB97X-D | 1.653 | 1.717 | 1.717 | 1.742 | 1.747 | 1.747 | 1.759 | 1.732 | 1.730 | 1.732 | 1.739 | 1.747 | 1.746 | 1.730 | 1.730 | 1.760 | 1.737 | 1.735 | 1.753 | 1.736 | |
| B97D3 | 1.676 | 1.736 | 1.736 | 1.756 | 1.763 | 1.763 | 1.774 | 1.749 | 1.747 | 1.747 | 1.754 | 1.760 | 1.761 | 1.744 | 1.746 | 1.773 | 1.752 | 1.750 | 1.766 | 1.752 | |
| 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 | 1.646 | 1.731 | 1.731 | 1.761 | 1.757 | 1.756 | 1.774 | 1.738 | 1.737 | 1.743 | 1.755 | 1.755 | 1.756 | 1.743 | 1.746 | 1.781 | 1.756 | 1.753 | 1.774 | 1.756 |
| MP2=FULL | 1.646 | 1.731 | 1.731 | 1.759 | 1.750 | 1.750 | 1.755 | 1.733 | 1.731 | 1.734 | 1.744 | 1.753 | 1.752 | 1.731 | 1.730 | 1.749 | 1.734 | 1.725 | 1.758 | 1.736 | |
| MP3 | 1.751 | 1.765 | 1.745 | 1.748 | 1.751 | 1.734 | 1.765 | 1.745 | |||||||||||||
| MP3=FULL | 1.724 | 1.724 | 1.755 | 1.745 | 1.745 | 1.744 | 1.725 | 1.723 | 1.728 | 1.733 | 1.746 | 1.747 | 1.723 | 1.736 | 1.724 | 1.748 | 1.724 | ||||
| MP4 | 1.737 | 1.759 | 1.737 | 1.754 | 1.755 | 1.758 | 1.742 | 1.782 | 1.754 | 1.774 | 1.755 | ||||||||||
| MP4=FULL | 1.736 | 1.753 | 1.731 | 1.742 | 1.755 | 1.729 | 1.744 | 1.732 | 1.755 | 1.732 | |||||||||||
| B2PLYP | 1.652 | 1.718 | 1.718 | 1.741 | 1.744 | 1.744 | 1.757 | 1.728 | 1.726 | 1.729 | 1.737 | 1.743 | 1.742 | 1.728 | 1.759 | 1.736 | 1.751 | 1.736 | |||
| B2PLYP=FULL | 1.651 | 1.718 | 1.718 | 1.741 | 1.742 | 1.742 | 1.751 | 1.726 | 1.724 | 1.726 | 1.733 | 1.742 | 1.741 | 1.724 | 1.749 | 1.730 | 1.747 | 1.730 | |||
| B2PLYP=FULLultrafine | 1.651 | 1.718 | 1.718 | 1.741 | 1.742 | 1.742 | 1.751 | 1.726 | 1.724 | 1.726 | 1.733 | 1.742 | 1.741 | 1.724 | 1.749 | 1.730 | 1.747 | 1.730 | |||
| Configuration interaction | CID | 1.725 | 1.725 | 1.756 | 1.751 | 1.730 | 1.743 | 1.750 | 1.733 | 1.763 | 1.743 | ||||||||||
| CISD | 1.728 | 1.728 | 1.759 | 1.753 | 1.732 | 1.744 | 1.752 | 1.733 | 1.763 | 1.743 | |||||||||||
| 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 | 1.736 | 1.736 | 1.765 | 1.757 | 1.757 | 1.770 | 1.736 | 1.735 | 1.741 | 1.749 | 1.752 | 1.756 | 1.738 | 1.777 | 1.748 | 1.769 | 1.749 | |||
| QCISD(T) | 1.759 | 1.738 | 1.751 | 1.754 | 1.758 | 1.740 | 1.780 | 1.752 | 1.772 | 1.752 | |||||||||||
| QCISD(T)=FULL | 1.753 | 1.751 | 1.740 | 1.754 | 1.728 | 1.724 | 1.742 | 1.730 | 1.718 | 1.754 | 1.730 | ||||||||||
| Coupled Cluster | CCD | 1.726 | 1.726 | 1.758 | 1.753 | 1.753 | 1.768 | 1.733 | 1.731 | 1.739 | 1.747 | 1.751 | 1.752 | 1.735 | 1.774 | 1.747 | 1.767 | 1.747 | |||
| CCSD | 1.755 | 1.755 | 1.769 | 1.735 | 1.733 | 1.740 | 1.748 | 1.752 | 1.755 | 1.737 | 1.739 | 1.775 | 1.748 | 1.745 | 1.768 | 1.748 | |||||
| CCSD=FULL | 1.750 | 1.731 | 1.736 | 1.749 | 1.751 | 1.726 | 1.722 | 1.738 | 1.726 | dnf | 1.750 | 1.727 | |||||||||
| CCSD(T) | 1.758 | 1.757 | 1.772 | 1.738 | 1.736 | 1.741 | 1.751 | 1.754 | 1.758 | 1.740 | 1.742 | 1.780 | 1.751 | 1.749 | 1.772 | 1.752 | |||||
| CCSD(T)=FULL | 1.752 | 1.739 | 1.751 | 1.754 | 1.728 | 1.724 | 1.742 | 1.730 | 1.718 | 1.754 | 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 | 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 | 1.815 | 1.797 | 1.704 | 1.711 | 1.756 | 1.744 | 1.729 | ||
| density functional | BLYP | 1.734 | ||||||||
| B1B95 | 1.725 | |||||||||
| B3LYP | 1.804 | 1.795 | 1.715 | 1.723 | 1.741 | 1.735 | 1.725 | |||
| B3LYPultrafine | 1.725 | |||||||||
| B3PW91 | 1.727 | |||||||||
| mPW1PW91 | 1.724 | |||||||||
| M06-2X | 1.726 | |||||||||
| PBEPBE | 1.732 | |||||||||
| PBEPBEultrafine | 1.732 | |||||||||
| PBE1PBE | 1.723 | |||||||||
| HSEh1PBE | 1.724 | |||||||||
| TPSSh | 1.727 | |||||||||
| wB97X-D | 1.801 | 1.790 | 1.706 | 1.714 | 1.751 | 1.743 | 1.732 | |||
| B97D3 | 1.747 | |||||||||
| Moller Plesset perturbation | MP2 | 1.828 | 1.801 | 1.724 | 1.722 | 1.775 | 1.760 | 1.746 | ||
| MP2=FULL | 1.738 | |||||||||
| MP3 | 1.737 | |||||||||
| MP3=FULL | 1.730 | |||||||||
| MP4 | 1.744 | |||||||||
| MP4=FULL | 1.736 | |||||||||
| B2PLYP | 1.731 | |||||||||
| B2PLYP=FULL | 1.728 | |||||||||
| B2PLYP=FULLultrafine | 1.728 | |||||||||
| Configuration interaction | CID | 1.735 | ||||||||
| CISD | 1.736 | |||||||||
| Quadratic configuration interaction | QCISD | 1.741 | ||||||||
| QCISD(T) | 1.743 | |||||||||
| QCISD(T)=FULL | 1.735 | |||||||||
| Coupled Cluster | CCD | 1.739 | ||||||||
| CCSD | 1.740 | |||||||||
| CCSD=FULL | 1.732 | |||||||||
| CCSD(T) | 1.742 | |||||||||
| CCSD(T)=FULL | 1.735 |