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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/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuO Copper Monoxide rCuO 1.724 1.845 0.121
GaP Gallium monophosphide rPGa 2.450 2.310 -0.140
CaC Calcium monocarbide rCCa 2.302 3.324 1.023
3 molecules.