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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(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.132 0.102
HClO4 perchloric acid rOCl 1.641 1.727 0.086
F2SO Thionyl Fluoride rFS 1.585 1.644 0.059
H2SO4 Sulfuric acid rSO 1.574 1.630 0.056
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
AlCl Aluminum monochloride rAlCl 2.130 2.180 0.050
6 molecules.