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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 QCISD(TQ)/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.803 -0.786
ScF Scandium monofluoride rFSc 1.788 1.867 0.079
NaF sodium fluoride rNaF 1.926 1.994 0.068
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
4 molecules.