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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.776 -0.814
B2 Boron diatomic rBB 1.590 1.518 -0.072
C2 Carbon diatomic rCC 1.243 1.313 0.071
CuH Copper monohydride rHCu 1.463 1.398 -0.065
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
5 molecules.