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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 BLYP/cc-pV(D+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HOCl hypochlorous acid rClO 1.691 1.760 0.069
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
H2S2 HSSH rSS 2.056 2.107 0.051
3 molecules.