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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 TPSSh/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
GaP Gallium monophosphide rPGa 2.450 2.078 -0.372
GaP Gallium monophosphide rPGa 2.450 2.078 -0.372
GaP Gallium monophosphide rPGa 2.450 2.078 -0.372
GaP Gallium monophosphide rPGa 2.450 2.078 -0.372
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
GaP Gallium monophosphide rPGa 2.250 2.078 -0.172
GaP Gallium monophosphide rPGa 2.250 2.078 -0.172
GaP Gallium monophosphide rPGa 2.250 2.078 -0.172
GaP Gallium monophosphide rPGa 2.250 2.078 -0.172
GaP Gallium monophosphide rPGa 2.240 2.078 -0.162
GaP Gallium monophosphide rPGa 2.240 2.078 -0.162
GaP Gallium monophosphide rPGa 2.240 2.078 -0.162
GaP Gallium monophosphide rPGa 2.240 2.078 -0.162
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClF3 Chlorine trifluoride rFCl 1.597 1.670 0.074
ClF3 Chlorine trifluoride rFCl 1.597 1.670 0.074
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.782 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.599 0.060
32 molecules.