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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.317 -107.183
FNO2 Nitryl fluoride rNF 1.467 1.542 0.075
CH2BrF Methane, bromofluoro- rCBr 1.915 1.982 0.067
CHFClBr fluorochlorobromomethane rCBr 1.928 1.982 0.054
H2S2 Disulfane rSS 2.056 2.110 0.053
5 molecules.