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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at QCISD(T)/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.187 0.108
HClO4 perchloric acid rOCl 1.641 1.718 0.077
HClO4 perchloric acid rOCl 1.404 1.471 0.067
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
AlN Aluminum nitride rNAl 1.786 1.846 0.060
HOCl hypochlorous acid rClO 1.691 1.747 0.056
LiCl lithium chloride rLiCl 2.021 2.075 0.054
7 molecules.