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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 1.797 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.852 |
|---|---|---|
| PM3 | 1.722 | |
| PM6 | 1.828 | |
| composite | G2 | 1.817 |
| G3 | 1.817 | |
| G3B3 | 1.814 | |
| G3MP2 | 1.817 | |
| G4 | 1.814 | |
| CBS-Q | 1.821 |
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.798 | 1.862 | 1.837 | 1.864 | 1.817 | 1.817 | 1.815 | 1.816 | 1.817 | 1.817 | 1.808 | 1.837 | 1.824 | 1.655 | 1.810 | 1.815 | 1.810 | 1.813 | 1.815 | |
| ROHF | 1.863 | 1.838 | 1.817 | 1.817 | 1.815 | 1.816 | 1.659 | 1.655 | |||||||||||||
| density functional | LSDA | 1.790 | 1.836 | 1.818 | 1.840 | 1.801 | 1.801 | 1.799 | 1.794 | 1.794 | 1.799 | 1.807 | 1.792 | 1.806 | |||||||
| BLYP | 1.808 | 1.857 | 1.838 | 1.864 | 1.822 | 1.824 | 1.822 | 1.818 | 1.818 | 1.823 | 1.827 | 1.828 | |||||||||
| B1B95 | 1.800 | 1.828 | 1.852 | 1.809 | 1.811 | 1.808 | 1.807 | 1.807 | 1.810 | 1.816 | 1.815 | ||||||||||
| B3LYP | 1.800 | 1.849 | 1.829 | 1.854 | 1.814 | 1.814 | 1.812 | 1.809 | 1.810 | 1.813 | 1.802 | 1.832 | 1.819 | 1.806 | 1.803 | 1.808 | 1.803 | 1.805 | |||
| B3LYPultrafine | 1.814 | 1.810 | |||||||||||||||||||
| B3PW91 | 1.800 | 1.850 | 1.830 | 1.853 | 1.812 | 1.812 | 1.810 | 1.808 | 1.809 | 1.811 | 1.654 | 1.648 | 1.818 | ||||||||
| mPW1PW91 | 1.798 | 1.848 | 1.829 | 1.852 | 1.810 | 1.810 | 1.807 | 1.806 | 1.807 | 1.809 | 1.817 | ||||||||||
| M06-2X | 1.824 | 1.814 | 1.799 | ||||||||||||||||||
| PBEPBE | 1.804 | 1.854 | 1.818 | 1.818 | 1.817 | 1.815 | 1.815 | 1.817 | 1.806 | 1.824 | 1.811 | ||||||||||
| PBEPBEultrafine | 1.818 | ||||||||||||||||||||
| PBE1PBE | 1.809 | ||||||||||||||||||||
| HSEh1PBE | 1.849 | 1.810 | 1.808 | 1.804 | |||||||||||||||||
| TPSSh | 1.817 | 1.816 | 1.816 | 1.813 | |||||||||||||||||
| wB97X-D | 1.834 | 1.819 | 1.818 | 1.817 | 1.832 | 1.818 | 1.816 | 1.817 | |||||||||||||
| B97D3 | 1.855 | 1.830 | 1.828 | 1.826 | 1.820 | 1.846 | 1.824 | 1.827 | 1.827 | ||||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.793 | 1.864 | 1.830 | 1.868 | 1.803 | 1.799 | 1.797 | 1.806 | 1.803 | 1.812 | 1.832 | 1.818 | 1.812 | 1.806 | 1.831 | 1.815 | 1.807 | 1.811 | ||
| MP2=FULL | 1.794 | 1.863 | 1.796 | 1.796 | 1.794 | 1.800 | 1.801 | 1.796 | 1.827 | 1.797 | |||||||||||
| MP3 | 1.798 | 1.801 | |||||||||||||||||||
| MP3=FULL | 1.799 | 1.797 | |||||||||||||||||||
| MP4 | 1.800 | 1.804 | 1.813 | ||||||||||||||||||
| B2PLYP | 1.807 | 1.806 | 1.806 | 1.810 | |||||||||||||||||
| B2PLYP=FULL | 1.850 | 1.813 | 1.812 | ||||||||||||||||||
| B2PLYP=FULLultrafine | 1.806 | 1.817 | 1.804 | 1.805 | |||||||||||||||||
| Configuration interaction | CID | 1.799 | 1.802 | ||||||||||||||||||
| CISD | 1.800 | ||||||||||||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.867 | 1.800 | 1.799 | 1.804 | 1.804 | 1.821 | 1.812 | |||||||||||||
| QCISD(T) | 1.801 | 1.805 | |||||||||||||||||||
| Coupled Cluster | CCD | 1.799 | 1.802 | 1.819 | |||||||||||||||||
| CCSD | 1.800 | 1.804 | |||||||||||||||||||
| CCSD(T) | 1.801 | 1.801 | 1.805 | 1.807 | 1.821 | 1.813 | 1.833 | 1.816 | |||||||||||||
| CCSD(T)=FULL | 1.798 | 1.819 | 1.800 | 1.829 | 1.802 | ||||||||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.867 | 1.821 | 1.866 | 1.818 | 1.880 | 1.865 | 1.821 | ||
| density functional | B1B95 | 1.871 | 1.825 | |||||||
| B3LYP | 1.875 | 1.829 | 1.870 | 1.824 | 1.875 | 1.853 | 1.817 | |||
| PBEPBE | 1.819 | |||||||||
| Moller Plesset perturbation | MP2 | 1.881 | 1.819 | 1.871 | 1.810 | 1.878 | 1.863 | 1.822 |