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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)=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.801 -0.789
Ar2 Argon dimer rArAr 3.758 4.160 0.402
C2 Carbon diatomic rCC 1.243 1.325 0.083
B2 Boron diatomic rBB 1.590 1.529 -0.061
LiH Lithium Hydride rLiH 1.595 1.653 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
7 molecules.