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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)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuO Copper Monoxide rCuO 1.724 1.870 0.145
F2+ flourine diatomic cation rFF 1.322 1.207 -0.115
SiP Silicon monophosphide rSiP 2.078 1.958 -0.120
CaC Calcium monocarbide rCCa 2.302 2.833 0.531
4 molecules.