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IV.D.7. (XVIII.A.2.)

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
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
3 molecules.