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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 MP4/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2O3 Dinitrogen trioxide rNN 1.864 1.983 0.119
CaH Calcium monohydride rHCa 2.003 2.092 0.090
CaH Calcium monohydride rHCa 2.003 2.092 0.089
CaCl calcium monochloride rClCa 2.437 2.526 0.089
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
5 molecules.