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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 CISD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2O3 Dinitrogen trioxide rNN 1.864 1.634 -0.230
CaCl calcium monochloride rClCa 2.437 2.527 0.090
CaH Calcium monohydride rHCa 2.003 2.092 0.089
CaH Calcium monohydride rHCa 2.003 2.092 0.089
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
5 molecules.