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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.306 -107.194
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
ClF3 Chlorine trifluoride rFCl 1.597 1.872 0.275
ClF3 Chlorine trifluoride rFCl 1.597 1.872 0.275
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.861 0.258
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.631 0.226
Ar2 Argon dimer rArAr 3.758 3.984 0.226
GaP Gallium monophosphide rPGa 2.110 2.332 0.222
GaP Gallium monophosphide rPGa 2.110 2.332 0.222
GaP Gallium monophosphide rPGa 2.110 2.332 0.222
GaP Gallium monophosphide rPGa 2.110 2.332 0.222
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.746 0.207
H2S2 Disulfane rSS 2.056 2.257 0.201
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.901 0.188
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.175
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.175
ClF3 Chlorine trifluoride rFCl 1.697 1.869 0.172
ClF3 Chlorine trifluoride rFCl 1.697 1.869 0.172
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.766 0.170
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.570 0.161
AsCl3 Arsenous trichloride rClAs 2.166 2.286 0.120
GaP Gallium monophosphide rPGa 2.450 2.332 -0.118
GaP Gallium monophosphide rPGa 2.450 2.332 -0.118
GaP Gallium monophosphide rPGa 2.450 2.332 -0.118
GaP Gallium monophosphide rPGa 2.450 2.332 -0.118
SiH2Cl2 dichlorosilane rSiCl 2.033 2.148 0.115
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
SiF3 Silicon trifluoride radical rFSi 1.565 1.667 0.102
NS Mononitrogen monosulfide rNS 1.497 1.594 0.097
SiF silicon monofluoride rSiF 1.604 1.700 0.096
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
C12H8 biphenylene rCC 1.524 1.431 -0.093
GaP Gallium monophosphide rPGa 2.240 2.332 0.092
GaP Gallium monophosphide rPGa 2.240 2.332 0.092
GaP Gallium monophosphide rPGa 2.240 2.332 0.092
GaP Gallium monophosphide rPGa 2.240 2.332 0.092
SiF+ silicon monofluoride cation rFSi 1.527 1.616 0.090
C12H8 biphenylene rCC 1.432 1.521 0.089
CHFClBr fluorochlorobromomethane rCCl 1.745 1.828 0.083
GaP Gallium monophosphide rPGa 2.250 2.332 0.082
GaP Gallium monophosphide rPGa 2.250 2.332 0.082
GaP Gallium monophosphide rPGa 2.250 2.332 0.082
GaP Gallium monophosphide rPGa 2.250 2.332 0.082
CH2BrF Methane, bromofluoro- rCBr 1.915 1.993 0.078
ClCOClCO Oxalyl chloride rCCl 1.744 1.814 0.070
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.769 0.063
CH3SH Methanethiol rCS 1.818 1.877 0.059
CH3F Methyl fluoride rCF 1.383 1.439 0.056
CHFClBr fluorochlorobromomethane rCBr 1.928 1.980 0.052
FO Oxygen monofluoride rFO 1.354 1.405 0.051
61 molecules.