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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 ROHF/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuO Copper Monoxide rCuO 1.724 1.870 0.145
O2 Oxygen diatomic rOO 1.208 1.151 -0.057
O2 Oxygen diatomic rOO 1.208 1.151 -0.057
3 molecules.