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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)/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.819 -0.770
Ar2 Argon dimer rArAr 3.758 4.063 0.305
C2 Carbon diatomic rCC 1.243 1.327 0.084
FO Oxygen monofluoride rFO 1.354 1.413 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.057
5 molecules.