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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-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.186
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.186
HClO4 perchloric acid rOCl 1.641 1.728 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.086
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.086
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
9 molecules.