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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 wB97X-D/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.306 -107.194
Ar2 Argon dimer rArAr 3.758 4.056 0.298
GaP Gallium monophosphide rPGa 2.450 2.153 -0.297
GaP Gallium monophosphide rPGa 2.450 2.153 -0.297
GaP Gallium monophosphide rPGa 2.450 2.153 -0.297
GaP Gallium monophosphide rPGa 2.450 2.153 -0.297
ClF3 Chlorine trifluoride rFCl 1.597 1.871 0.274
ClF3 Chlorine trifluoride rFCl 1.597 1.871 0.274
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.856 0.253
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.618 0.213
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.737 0.198
H2S2 Disulfane rSS 2.056 2.250 0.194
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.905 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.176
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.176
ClF3 Chlorine trifluoride rFCl 1.697 1.871 0.175
ClF3 Chlorine trifluoride rFCl 1.697 1.871 0.175
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.759 0.163
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.551 0.142
SiH2Cl2 dichlorosilane rSiCl 2.033 2.157 0.124
AsCl3 Arsenous trichloride rClAs 2.166 2.278 0.113
SiF3 Silicon trifluoride radical rFSi 1.565 1.677 0.112
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
SiF+ silicon monofluoride cation rFSi 1.527 1.635 0.109
SiF silicon monofluoride rSiF 1.604 1.712 0.108
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.250 2.153 -0.097
GaP Gallium monophosphide rPGa 2.250 2.153 -0.097
GaP Gallium monophosphide rPGa 2.250 2.153 -0.097
GaP Gallium monophosphide rPGa 2.250 2.153 -0.097
C12H8 biphenylene rCC 1.524 1.431 -0.093
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
C12H8 biphenylene rCC 1.432 1.522 0.090
CHFClBr fluorochlorobromomethane rCCl 1.745 1.832 0.087
GaP Gallium monophosphide rPGa 2.240 2.153 -0.087
GaP Gallium monophosphide rPGa 2.240 2.153 -0.087
GaP Gallium monophosphide rPGa 2.240 2.153 -0.087
GaP Gallium monophosphide rPGa 2.240 2.153 -0.087
GeF+ Germanium monofluoride cation rFGe 1.665 1.747 0.081
NS Mononitrogen monosulfide rNS 1.497 1.578 0.081
ClCOClCO Oxalyl chloride rCCl 1.744 1.819 0.075
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.774 0.068
TiCl Titanium Monochloride rClTi 2.265 2.331 0.066
CH2BrF Methane, bromofluoro- rCBr 1.915 1.980 0.065
CH3F Methyl fluoride rCF 1.383 1.439 0.056
CH3SH Methanethiol rCS 1.818 1.872 0.054
FO Oxygen monofluoride rFO 1.354 1.405 0.051
62 molecules.