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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(TQ)/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
Ar2 Argon dimer rArAr 3.758 4.146 0.388
4 molecules.