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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 1.721 Å
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semi-empirical | PM6 | 1.766 |
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composite | G2 | 1.697 |
G3B3 | 1.854 | |
G4 | 1.742 |
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 | 1.738 | 1.721 | 1.776 | 1.697 | 1.697 | 1.696 | 1.707 | 1.707 | 1.663 | 1.671 | 1.684 | 1.715 | 1.670 | 1.698 | 1.669 | 1.668 | |
density functional | LSDA | 1.920 | 1.832 | 1.772 | 1.862 | 1.756 | 1.756 | 1.762 | 1.775 | 1.775 | 1.716 | 1.775 | 1.736 | 1.763 | ||||
BLYP | 1.895 | 1.826 | 1.923 | 1.790 | 1.810 | 1.816 | 1.833 | 1.833 | 1.765 | 1.830 | 1.790 | 1.816 | ||||||
B1B95 | 1.909 | 1.764 | 1.845 | 1.743 | 1.748 | 1.750 | 1.765 | 1.765 | 1.711 | 1.766 | 1.721 | 1.747 | 1.721 | |||||
B3LYP | 1.924 | 1.830 | 1.783 | 1.863 | 1.767 | 1.767 | 1.770 | 1.784 | 1.784 | 1.727 | 1.768 | 1.784 | 1.745 | 1.771 | 1.744 | |||
B3LYPultrafine | 1.745 | 1.743 | ||||||||||||||||
B3PW91 | 1.820 | 1.774 | 1.853 | 1.756 | 1.756 | 1.758 | 1.774 | 1.774 | 1.718 | 1.774 | 1.734 | 1.759 | ||||||
mPW1PW91 | 1.795 | 1.809 | 1.765 | 1.843 | 1.748 | 1.748 | 1.750 | 1.764 | 1.764 | 1.710 | 1.765 | 1.725 | 1.751 | |||||
M06-2X | 1.751 | 1.733 | 1.715 | |||||||||||||||
PBEPBE | 1.873 | 1.807 | 1.902 | 1.791 | 1.791 | 1.796 | 1.812 | 1.812 | 1.749 | 1.772 | 1.810 | 1.769 | 1.796 | 1.769 | ||||
PBEPBEultrafine | 1.791 | |||||||||||||||||
PBE1PBE | 1.747 | |||||||||||||||||
HSEh1PBE | 1.812 | 1.749 | 1.752 | 1.727 | ||||||||||||||
TPSSh | 1.766 | 1.768 | 1.728 | 1.743 | ||||||||||||||
wB97X-D | 1.771 | 1.750 | 1.753 | 1.761 | 1.744 | 1.753 | 1.726 | 1.725 | ||||||||||
B97D3 | 1.800 | 1.780 | 1.778 | 1.786 | 1.759 | 1.792 | 1.758 | 1.764 | 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.811 | 1.772 | 1.862 | 1.758 | 1.756 | 1.762 | 1.764 | 1.769 | 1.713 | 1.750 | 1.774 | 1.722 | 1.758 | 1.722 | |||
MP2=FULL | 1.811 | 1.772 | 1.860 | 1.755 | 1.753 | 1.759 | 1.769 | 1.769 | 1.703 | 1.773 | 1.720 | 1.756 | ||||||
MP3 | 1.747 | 1.749 | ||||||||||||||||
MP3=FULL | 1.746 | 1.749 | ||||||||||||||||
MP4 | 1.835 | 1.767 | 1.733 | |||||||||||||||
B2PLYP | 1.761 | 1.735 | ||||||||||||||||
B2PLYP=FULLultrafine | 1.760 | 1.780 | 1.735 | 1.733 | ||||||||||||||
Configuration interaction | CID | 1.780 | 1.751 | 1.822 | 1.725 | 1.732 | 1.732 | |||||||||||
CISD | 1.783 | 1.753 | 1.825 | 1.727 | 1.734 | 1.734 | ||||||||||||
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 | 1.817 | 1.776 | 1.864 | 1.753 | 1.753 | 1.758 | 1.766 | 1.766 | 1.708 | ||||||||
QCISD(T) | 1.764 | |||||||||||||||||
Coupled Cluster | CCD | 1.808 | 1.769 | 1.853 | 1.749 | 1.746 | 1.749 | 1.757 | 1.757 | 1.702 | ||||||||
CCSD | 1.750 | |||||||||||||||||
CCSD(T) | 1.763 | |||||||||||||||||
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 | 1.802 | 1.799 | 1.795 | 1.791 | 1.664 | ||||
density functional | B1B95 | 1.870 | ||||||||
B3LYP | 1.888 | 1.885 | 1.884 | 1.879 | 1.743 | |||||
PBEPBE | 1.761 | |||||||||
Moller Plesset perturbation | MP2 | 1.895 | 1.889 | 1.888 | 1.880 | 1.722 |