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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-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.318 -107.182
ClF3 Chlorine trifluoride rFCl 1.597 1.749 0.152
ClF3 Chlorine trifluoride rFCl 1.597 1.749 0.152
C12H8 biphenylene rCC 1.524 1.426 -0.098
C12H8 biphenylene rCC 1.432 1.521 0.089
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.668 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.456 0.051
9 molecules.