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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.309 0.269
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.129 0.099
ClF3 Chlorine trifluoride rFCl 1.597 1.665 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.665 0.068
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.066
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
11 molecules.