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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 MP3=FULL/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.392 0.634
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
FNO2 Nitryl fluoride rNF 1.467 1.404 -0.063
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.655 0.052
27 molecules.