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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 1.775 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.221 |
|---|---|---|
| composite | G2 | 1.778 |
| CBS-Q | 1.775 |
| 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-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.866 | 1.754 | 1.754 | 1.789 | 1.780 | 1.767 | 1.778 | 1.730 | 1.732 | 1.769 | 1.774 | 1.773 | 1.777 | 1.777 | 1.770 | 1.777 | 1.777 | 1.777 | |
| density functional | LSDA | 1.867 | 1.725 | 1.725 | 1.749 | 1.747 | 1.733 | 1.738 | 1.731 | 1.730 | 1.734 | 1.741 | 1.743 | 1.742 | 1.741 | 1.741 | ||||
| BLYP | 1.883 | 1.743 | 1.743 | 1.767 | 1.764 | 1.751 | 1.758 | 1.750 | 1.748 | 1.752 | 1.760 | 1.764 | 1.762 | |||||||
| B1B95 | 1.872 | 1.732 | 1.755 | 1.751 | 1.751 | 1.745 | 1.729 | 1.729 | 1.739 | 1.747 | 1.748 | 1.748 | 1.746 | 1.748 | ||||||
| B3LYP | 1.875 | 1.731 | 1.731 | 1.757 | 1.753 | 1.740 | 1.747 | 1.734 | 1.734 | 1.741 | 1.749 | 1.752 | 1.751 | 1.752 | 1.749 | 1.751 | 1.751 | |||
| B3LYPultrafine | 1.731 | 1.753 | 1.740 | 1.748 | 1.734 | 1.749 | 1.751 | 1.751 | 1.749 | 1.751 | ||||||||||
| B3PW91 | 1.874 | 1.731 | 1.731 | 1.757 | 1.753 | 1.740 | 1.746 | 1.731 | 1.731 | 1.741 | 1.748 | 1.749 | 1.750 | |||||||
| mPW1PW91 | 1.872 | 1.728 | 1.728 | 1.755 | 1.750 | 1.736 | 1.744 | 1.727 | 1.727 | 1.739 | 1.746 | 1.747 | 1.747 | 1.744 | 1.747 | |||||
| M06-2X | 1.867 | 1.719 | 1.719 | 1.742 | 1.737 | 1.725 | 1.732 | 1.715 | 1.715 | 1.726 | 1.736 | 1.738 | 1.736 | 1.737 | 1.734 | 1.736 | ||||
| PBEPBE | 1.881 | 1.739 | 1.739 | 1.764 | 1.762 | 1.748 | 1.755 | 1.744 | 1.742 | 1.749 | 1.757 | 1.759 | 1.758 | 1.757 | 1.758 | |||||
| PBEPBEultrafine | 1.739 | 1.761 | 1.747 | 1.754 | 1.744 | 1.756 | 1.759 | 1.758 | 1.756 | 1.758 | ||||||||||
| PBE1PBE | 1.872 | 1.729 | 1.756 | 1.751 | 1.751 | 1.745 | 1.728 | 1.727 | 1.740 | 1.746 | 1.748 | 1.748 | 1.745 | 1.748 | ||||||
| HSEh1PBE | 1.872 | 1.730 | 1.730 | 1.757 | 1.752 | 1.738 | 1.747 | 1.730 | 1.729 | 1.741 | 1.748 | 1.749 | 1.749 | 1.746 | 1.749 | |||||
| TPSSh | 1.739 | 1.739 | 1.763 | 1.760 | 1.747 | 1.754 | 1.739 | 1.748 | 1.755 | 1.757 | 1.758 | 1.755 | 1.758 | |||||||
| wB97X-D | 1.732 | 1.756 | 1.750 | 1.726 | 1.752 | 1.750 | 1.754 | 1.754 | ||||||||||||
| B97D3 | 1.741 | 1.764 | 1.760 | 1.747 | 1.764 | 1.760 | 1.764 | 1.762 | 1.762 | |||||||||||
| 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-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.878 | 1.749 | 1.749 | 1.787 | 1.772 | 1.748 | 1.759 | 1.720 | 1.728 | 1.751 | 1.761 | 1.766 | 1.769 | 1.769 | 1.764 | 1.771 | 1.770 | ||
| MP2=FULL | 1.880 | 1.759 | 1.759 | 1.797 | 1.767 | 1.732 | 1.740 | 1.714 | 1.710 | 1.732 | 1.748 | 1.753 | 1.736 | 1.721 | 1.712 | 1.716 | 1.718 | |||
| MP3 | 1.778 | 1.760 | 1.764 | 1.769 | 1.775 | |||||||||||||||
| MP3=FULL | 1.775 | 1.746 | 1.755 | 1.759 | 1.746 | |||||||||||||||
| MP4 | 1.758 | 1.785 | 1.736 | 1.770 | 1.775 | 1.781 | 1.777 | 1.783 | ||||||||||||
| MP4=FULL | 1.770 | 1.782 | 1.721 | 1.764 | 1.753 | 1.723 | 1.733 | |||||||||||||
| B2PLYP | 1.874 | 1.737 | 1.737 | 1.766 | 1.759 | 1.742 | 1.750 | 1.731 | 1.731 | 1.745 | 1.752 | 1.756 | 1.756 | 1.754 | 1.757 | |||||
| B2PLYP=FULL | 1.874 | 1.739 | 1.739 | 1.768 | 1.758 | 1.737 | 1.745 | 1.728 | 1.726 | 1.740 | 1.747 | 1.751 | 1.747 | 1.736 | 1.741 | |||||
| B2PLYP=FULLultrafine | 1.757 | 1.751 | 1.747 | 1.741 | ||||||||||||||||
| Configuration interaction | CID | 1.764 | 1.764 | 1.803 | 1.790 | 1.743 | ||||||||||||||
| CISD | 1.773 | 1.773 | 1.810 | 1.797 | 1.753 | |||||||||||||||
| 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-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.777 | 1.777 | 1.814 | 1.802 | 1.769 | 1.778 | 1.757 | 1.749 | 1.771 | 1.780 | 1.787 | 1.791 | 1.788 | 1.793 | |||||
| QCISD(T) | 1.804 | 1.782 | 1.789 | 1.792 | 1.791 | 1.795 | ||||||||||||||
| QCISD(T)=FULL | 1.800 | 1.765 | 1.775 | 1.764 | 1.754 | 1.733 | 1.744 | 1.751 | ||||||||||||
| QCISD(TQ) | 1.804 | 1.780 | 1.790 | 1.793 | 1.793 | 1.792 | 1.796 | 1.795 | ||||||||||||
| QCISD(TQ)=FULL | 1.801 | 1.766 | 1.776 | 1.764 | 1.754 | 1.734 | 1.744 | dnf | ||||||||||||
| Coupled Cluster | CCD | 1.766 | 1.766 | 1.806 | 1.793 | 1.762 | 1.773 | 1.744 | 1.740 | 1.764 | 1.776 | 1.782 | 1.787 | 1.783 | 1.789 | |||||
| CCSD | 1.801 | 1.780 | 1.787 | 1.790 | 1.790 | 1.788 | dnf | 1.791 | ||||||||||||
| CCSD=FULL | 1.791 | 1.764 | 1.769 | 1.758 | 1.747 | 1.730 | 1.738 | 1.744 | ||||||||||||
| CCSD(T) | 1.804 | 1.782 | 1.789 | 1.792 | 1.793 | 1.791 | 1.795 | 1.794 | ||||||||||||
| CCSD(T)=FULL | 1.800 | 1.768 | 1.775 | 1.764 | 1.754 | 1.733 | 1.744 | 1.751 | ||||||||||||
| 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-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.795 | 1.791 | 1.729 | 1.782 | 1.776 | ||||
| density functional | B3LYP | 1.760 | 1.759 | 1.720 | 1.745 | 1.751 | ||||
| PBEPBE | 1.759 | |||||||||
| Moller Plesset perturbation | MP2 | 1.791 | 1.787 | 1.734 | 1.772 | 1.768 |