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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 TPSSh/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.343 -107.157
GaP Gallium monophosphide rPGa 2.450 1.782 -0.668
GaP Gallium monophosphide rPGa 2.450 1.782 -0.668
GaP Gallium monophosphide rPGa 2.450 1.782 -0.668
GaP Gallium monophosphide rPGa 2.450 1.782 -0.668
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
GaP Gallium monophosphide rPGa 2.250 1.782 -0.468
GaP Gallium monophosphide rPGa 2.250 1.782 -0.468
GaP Gallium monophosphide rPGa 2.250 1.782 -0.468
GaP Gallium monophosphide rPGa 2.250 1.782 -0.468
GaP Gallium monophosphide rPGa 2.240 1.782 -0.458
GaP Gallium monophosphide rPGa 2.240 1.782 -0.458
GaP Gallium monophosphide rPGa 2.240 1.782 -0.458
GaP Gallium monophosphide rPGa 2.240 1.782 -0.458
GaP Gallium monophosphide rPGa 2.250 1.875 -0.375
GaP Gallium monophosphide rPGa 2.250 1.875 -0.375
GaP Gallium monophosphide rPGa 2.250 1.875 -0.375
GaP Gallium monophosphide rPGa 2.250 1.875 -0.375
GaP Gallium monophosphide rPGa 2.240 1.875 -0.365
GaP Gallium monophosphide rPGa 2.240 1.875 -0.365
GaP Gallium monophosphide rPGa 2.240 1.875 -0.365
GaP Gallium monophosphide rPGa 2.240 1.875 -0.365
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.769 0.364
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.961 0.358
ClF3 Chlorine trifluoride rFCl 1.597 1.931 0.334
ClF3 Chlorine trifluoride rFCl 1.597 1.931 0.334
GaP Gallium monophosphide rPGa 2.110 1.782 -0.328
GaP Gallium monophosphide rPGa 2.110 1.782 -0.328
GaP Gallium monophosphide rPGa 2.110 1.782 -0.328
GaP Gallium monophosphide rPGa 2.110 1.782 -0.328
ClF3 Chlorine trifluoride rFCl 1.597 1.892 0.296
ClF3 Chlorine trifluoride rFCl 1.597 1.892 0.296
GaP Gallium monophosphide rPGa 2.110 1.875 -0.235
GaP Gallium monophosphide rPGa 2.110 1.875 -0.235
GaP Gallium monophosphide rPGa 2.110 1.875 -0.235
GaP Gallium monophosphide rPGa 2.110 1.875 -0.235
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.773 0.234
ClF3 Chlorine trifluoride rFCl 1.697 1.931 0.234
ClF3 Chlorine trifluoride rFCl 1.697 1.931 0.234
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.919 0.206
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.613 0.204
GeH germylidene rHGe 1.588 1.396 -0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.874 0.177
ClF3 Chlorine trifluoride rFCl 1.697 1.874 0.177
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.762 0.166
OH- hydroxide anion rOH 0.964 1.121 0.157
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
FNO2 Nitryl fluoride rNO 1.180 1.305 0.125
ClCOClCO Oxalyl chloride rCCl 1.744 1.862 0.118
GeF+ Germanium monofluoride cation rFGe 1.665 1.556 -0.110
H2O2 Hydrogen peroxide rOH 0.950 1.045 0.095
C2H2O4 Oxalic Acid rCO 1.205 1.297 0.092
NS Mononitrogen monosulfide rNS 1.497 1.587 0.090
NO Nitric oxide rNO 1.154 1.243 0.089
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.794 0.088
N2 Nitrogen diatomic rNN 1.098 1.183 0.086
C2H4O4 Formic acid dimer rCO 1.217 1.296 0.079
SiH2Cl2 dichlorosilane rSiCl 2.033 2.097 0.064
CO Carbon monoxide rCO 1.128 1.191 0.063
AsCl3 Arsenous trichloride rClAs 2.166 2.225 0.059
CH2BrF Methane, bromofluoro- rCBr 1.915 1.974 0.059
ClCOClCO Oxalyl chloride rCC 1.534 1.592 0.058
C2N2 Cyanogen rCN 1.154 1.211 0.057
TiCl Titanium Monochloride rClTi 2.265 2.210 -0.055
ClCOClCO Oxalyl chloride rCO 1.182 1.235 0.053
SiF+ silicon monofluoride cation rFSi 1.527 1.579 0.052
CF2CCl2 difluorodichloroethylene rCF 1.315 1.366 0.051
70 molecules.