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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.319 -107.181
FNO2 Nitryl fluoride rNF 1.467 1.536 0.069
CH2BrF Methane, bromofluoro- rCBr 1.915 1.974 0.059
GeF+ Germanium monofluoride cation rFGe 1.665 1.718 0.052
H2S2 Disulfane rSS 2.056 2.109 0.052
5 molecules.