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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.805 -0.784
Ar2 Argon dimer rArAr 3.758 4.072 0.314
C2 Carbon diatomic rCC 1.243 1.321 0.078
ScF Scandium monofluoride rFSc 1.788 1.852 0.064
NaF sodium fluoride rNaF 1.926 1.978 0.052
5 molecules.