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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)/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 1.693 0.104
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
Ar2 Argon dimer rArAr 3.758 4.063 0.305
CaS Calcium sulfide rSCa 2.318 2.535 0.218
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
5 molecules.