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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 B2PLYP=FULLultrafine/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
Ar2 Argon dimer rArAr 3.758 4.551 0.793
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
C12H8 biphenylene rCC 1.524 1.420 -0.104
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.704 0.101
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.091
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.793 0.080
C12H8 biphenylene rCC 1.432 1.507 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.592 0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
36 molecules.