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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/aug-cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.129 0.099
F2SO Thionyl Fluoride rFS 1.585 1.649 0.063
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.181 0.051
4 molecules.