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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 B97D3/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
CH2BrF Methane, bromofluoro- rCBr 1.915 1.976 0.061
FNO2 Nitryl fluoride rNF 1.467 1.522 0.055
3 molecules.