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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 1.737 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.737 |
|---|---|---|
| PM6 | 1.734 | |
| composite | G2 | 1.735 |
| G3 | 1.735 | |
| G3B3 | 1.766 | |
| G4 | 1.756 | |
| CBS-Q | 1.739 |
| 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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.802 | 1.830 | 1.741 | 1.793 | 1.735 | 1.735 | 1.734 | 1.740 | 1.740 | 1.735 | 1.729 | 1.746 | 1.742 | 1.735 | 1.741 | 1.735 | 1.732 | 1.736 | |
| density functional | BLYP | 1.871 | 1.895 | 1.810 | 1.859 | 1.787 | 1.792 | 1.788 | 1.797 | 1.797 | 1.785 | 1.796 | 1.786 | 1.791 | ||||||
| B1B95 | 1.827 | 1.759 | 1.807 | 1.744 | 1.746 | 1.743 | 1.749 | 1.749 | 1.742 | 1.750 | 1.739 | 1.745 | 1.742 | |||||||
| B3LYP | 1.845 | 1.864 | 1.779 | 1.829 | 1.766 | 1.766 | 1.762 | 1.770 | 1.761 | 1.752 | 1.772 | 1.770 | 1.760 | 1.767 | 1.760 | 1.756 | ||||
| B3LYPultrafine | 1.766 | 1.762 | 1.761 | 1.755 | ||||||||||||||||
| B3PW91 | 1.847 | 1.765 | 1.813 | 1.752 | 1.752 | 1.749 | 1.755 | 1.748 | 1.756 | 1.748 | 1.753 | 1.750 | ||||||||
| mPW1PW91 | 1.839 | 1.806 | 1.747 | 1.747 | 1.744 | 1.749 | 1.749 | 1.743 | 1.750 | 1.742 | 1.748 | |||||||||
| M06-2X | 1.756 | 1.748 | 1.747 | 1.738 | 1.746 | 1.745 | ||||||||||||||
| PBEPBE | 1.866 | 1.769 | 1.769 | 1.765 | 1.771 | 1.771 | 1.762 | 1.755 | 1.772 | 1.762 | 1.763 | |||||||||
| PBEPBEultrafine | 1.769 | |||||||||||||||||||
| PBE1PBE | 1.745 | |||||||||||||||||||
| HSEh1PBE | 1.839 | 1.746 | 1.743 | 1.742 | ||||||||||||||||
| TPSSh | 1.762 | 1.760 | 1.757 | 1.756 | ||||||||||||||||
| wB97X-D | 1.764 | 1.754 | 1.752 | 1.755 | 1.757 | 1.752 | 1.749 | 1.749 | ||||||||||||
| B97D3 | 1.877 | 1.772 | 1.769 | 1.775 | 1.757 | 1.778 | 1.765 | 1.765 | 1.765 | |||||||||||
| 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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.894 | 1.777 | 1.849 | 1.751 | 1.745 | 1.741 | 1.752 | 1.748 | 1.748 | 1.755 | 1.758 | 1.743 | 1.758 | 1.747 | 1.740 | ||||
| MP2=FULL | 1.895 | 1.749 | 1.743 | 1.739 | 1.747 | 1.741 | 1.756 | 1.743 | 1.756 | 1.740 | 1.733 | |||||||||
| MP3 | 1.744 | 1.748 | ||||||||||||||||||
| MP3=FULL | 1.747 | 1.746 | ||||||||||||||||||
| MP4 | 1.757 | |||||||||||||||||||
| B2PLYP | 1.759 | 1.755 | 1.755 | 1.753 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.756 | 1.764 | 1.752 | 1.751 | 1.748 | |||||||||||||||
| Configuration interaction | CID | 1.736 | ||||||||||||||||||
| CISD | 1.737 | |||||||||||||||||||
| 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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.892 | 1.753 | 1.752 | 1.751 | 1.750 | 1.750 | 1.749 | ||||||||||||
| Coupled Cluster | CCD | 1.750 | ||||||||||||||||||
| CCSD | 1.751 | 1.748 | 1.748 | 1.747 | ||||||||||||||||
| CCSD=FULL | 1.750 | 1.742 | 1.743 | 1.740 | ||||||||||||||||
| CCSD(T) | 1.752 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-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 | 1.797 | 1.746 | 1.795 | 1.747 | 1.791 | 1.800 | 1.730 | ||
| density functional | B1B95 | 1.821 | 1.763 | |||||||
| B3LYP | 1.839 | 1.779 | 1.837 | 1.779 | 1.828 | 1.833 | 1.756 | |||
| PBEPBE | 1.759 | |||||||||
| Moller Plesset perturbation | MP2 | 1.854 | 1.761 | 1.853 | 1.761 | 1.849 | 1.861 | 1.744 |