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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 wB97X-D/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.320 -107.180
ClF3 Chlorine trifluoride rFCl 1.597 1.746 0.150
ClF3 Chlorine trifluoride rFCl 1.597 1.746 0.150
C12H8 biphenylene rCC 1.432 1.529 0.097
C12H8 biphenylene rCC 1.524 1.436 -0.088
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.670 0.067
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.459 0.054
7 molecules.