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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)/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaO Calcium monoxide rOCa 1.822 1.941 0.119
SO2 Sulfur dioxide rSO 1.432 1.665 0.232
CuCl Copper monochloride rCuCl 2.051 1.902 -0.149
Cl2 Chlorine diatomic rClCl 1.988 2.268 0.280
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
CuF Copper monofluoride rCuF 1.745 1.611 -0.134
CaF Calcium monofluoride rFCa 1.967 2.117 0.150
CaH Calcium monohydride rCaH 2.003 2.214 0.212
CaCl calcium monochloride rClCa 2.437 2.717 0.280
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
10 molecules.