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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-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
Ar2 Argon dimer rArAr 3.758 4.072 0.314
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
3 molecules.