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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/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
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.132 0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
HClO4 perchloric acid rOCl 1.641 1.727 0.086
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
SiC silicon monocarbide rCSi 1.722 1.654 -0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
F2SO Thionyl Fluoride rFS 1.585 1.644 0.059
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.597 0.058
H2SO4 Sulfuric acid rSO 1.574 1.630 0.056
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.647 0.051
AlCl Aluminum monochloride rAlCl 2.130 2.180 0.050
19 molecules.