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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/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
KH Potassium hydride rKH 2.243 2.386 0.144
CaBr Calcium monobromide rCaBr 2.594 2.801 0.207
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
CaH Calcium monohydride rCaH 2.003 2.172 0.170
CaC Calcium monocarbide rCCa 2.302 3.752 1.450
5 molecules.