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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)/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ScF Scandium monofluoride rFSc 1.788 1.863 0.075
C2 Carbon diatomic rCC 1.243 1.316 0.073
NaF sodium fluoride rNaF 1.926 1.990 0.064
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
4 molecules.