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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.324 -107.176
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
GaP Gallium monophosphide rPGa 2.450 2.116 -0.334
Ar2 Argon dimer rArAr 3.758 4.056 0.298
ClF3 Chlorine trifluoride rFCl 1.597 1.848 0.251
ClF3 Chlorine trifluoride rFCl 1.597 1.848 0.251
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.633 0.228
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.821 0.218
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.730 0.191
GaP Gallium monophosphide rPGa 2.110 2.295 0.185
GaP Gallium monophosphide rPGa 2.110 2.295 0.185
GaP Gallium monophosphide rPGa 2.110 2.295 0.185
GaP Gallium monophosphide rPGa 2.110 2.295 0.185
ClF3 Chlorine trifluoride rFCl 1.597 1.769 0.172
ClF3 Chlorine trifluoride rFCl 1.597 1.769 0.172
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.574 0.165
H2S2 Disulfane rSS 2.056 2.220 0.164
GaP Gallium monophosphide rPGa 2.450 2.295 -0.155
GaP Gallium monophosphide rPGa 2.450 2.295 -0.155
GaP Gallium monophosphide rPGa 2.450 2.295 -0.155
GaP Gallium monophosphide rPGa 2.450 2.295 -0.155
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.746 0.150
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.861 0.148
ClF3 Chlorine trifluoride rFCl 1.697 1.840 0.144
ClF3 Chlorine trifluoride rFCl 1.697 1.840 0.144
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
GaP Gallium monophosphide rPGa 2.250 2.116 -0.134
SiH2Cl2 dichlorosilane rSiCl 2.033 2.160 0.127
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
GaP Gallium monophosphide rPGa 2.240 2.116 -0.124
SiF+ silicon monofluoride cation rFSi 1.527 1.645 0.119
SiF3 Silicon trifluoride radical rFSi 1.565 1.679 0.114
SiF silicon monofluoride rSiF 1.604 1.711 0.107
AsCl3 Arsenous trichloride rClAs 2.166 2.270 0.105
C12H8 biphenylene rCC 1.524 1.426 -0.098
NS Mononitrogen monosulfide rNS 1.497 1.590 0.093
C12H8 biphenylene rCC 1.432 1.517 0.085
CHFClBr fluorochlorobromomethane rCCl 1.745 1.828 0.083
ClCOClCO Oxalyl chloride rCCl 1.744 1.812 0.068
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.771 0.065
CH2BrF Methane, bromofluoro- rCBr 1.915 1.979 0.064
GeF+ Germanium monofluoride cation rFGe 1.665 1.727 0.061
CH3SH Methanethiol rCS 1.818 1.879 0.061
FO Oxygen monofluoride rFO 1.354 1.410 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
GaP Gallium monophosphide rPGa 2.240 2.295 0.055
GaP Gallium monophosphide rPGa 2.240 2.295 0.055
GaP Gallium monophosphide rPGa 2.240 2.295 0.055
GaP Gallium monophosphide rPGa 2.240 2.295 0.055
57 molecules.