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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)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaO Calcium monoxide rOCa 1.822 2.077 0.255
N2O3 Dinitrogen trioxide rNN 1.864 1.983 0.119
2 molecules.