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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.317 -107.183
Ar2 Argon dimer rArAr 3.758 4.433 0.675
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
C12H8 biphenylene rCC 1.524 1.424 -0.100
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.694 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
C12H8 biphenylene rCC 1.432 1.508 0.076
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.781 0.068
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.594 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.052
36 molecules.