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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuO Copper Monoxide rCuO 1.724 1.865 0.141
CaBr Calcium monobromide rCaBr 2.594 2.734 0.140
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
CaH Calcium monohydride rCaH 2.003 2.124 0.121
CaCl calcium monochloride rClCa 2.437 2.589 0.153
CaC Calcium monocarbide rCCa 2.302 3.192 0.890
6 molecules.