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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.063 -0.387
GaP Gallium monophosphide rPGa 2.450 2.063 -0.387
GaP Gallium monophosphide rPGa 2.450 2.063 -0.387
GaP Gallium monophosphide rPGa 2.450 2.063 -0.387
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.250 2.063 -0.187
GaP Gallium monophosphide rPGa 2.250 2.063 -0.187
GaP Gallium monophosphide rPGa 2.250 2.063 -0.187
GaP Gallium monophosphide rPGa 2.250 2.063 -0.187
GaP Gallium monophosphide rPGa 2.240 2.063 -0.177
GaP Gallium monophosphide rPGa 2.240 2.063 -0.177
GaP Gallium monophosphide rPGa 2.240 2.063 -0.177
GaP Gallium monophosphide rPGa 2.240 2.063 -0.177
Ar2 Argon dimer rArAr 3.758 3.897 0.139
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
FNO2 Nitryl fluoride rNF 1.467 1.388 -0.079
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
29 molecules.