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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(T)=FULL/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.774 -0.815
Ar2 Argon dimer rArAr 3.758 3.911 0.153
B2 Boron diatomic rBB 1.590 1.517 -0.073
C2 Carbon diatomic rCC 1.243 1.313 0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
BN boron nitride rBN 1.325 1.274 -0.051
6 molecules.