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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/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.315 -107.185
Ar2 Argon dimer rArAr 3.758 4.154 0.396
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
ClF3 Chlorine trifluoride rFCl 1.597 1.869 0.272
ClF3 Chlorine trifluoride rFCl 1.597 1.869 0.272
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.854 0.251
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.653 0.248
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.774 0.235
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
GaP Gallium monophosphide rPGa 2.110 2.308 0.198
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.788 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.599 0.190
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.896 0.183
H2S2 Disulfane rSS 2.056 2.231 0.175
ClF3 Chlorine trifluoride rFCl 1.697 1.869 0.172
ClF3 Chlorine trifluoride rFCl 1.697 1.869 0.172
ClF3 Chlorine trifluoride rFCl 1.697 1.868 0.171
ClF3 Chlorine trifluoride rFCl 1.697 1.868 0.171
SiH2Cl2 dichlorosilane rSiCl 2.033 2.176 0.143
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
GaP Gallium monophosphide rPGa 2.450 2.308 -0.142
SiF silicon monofluoride rSiF 1.604 1.744 0.139
SiF+ silicon monofluoride cation rFSi 1.527 1.663 0.136
SiF3 Silicon trifluoride radical rFSi 1.565 1.695 0.130
AsCl3 Arsenous trichloride rClAs 2.166 2.287 0.121
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
C12H8 biphenylene rCC 1.432 1.539 0.107
NS Mononitrogen monosulfide rNS 1.497 1.604 0.107
CHFClBr fluorochlorobromomethane rCCl 1.745 1.839 0.094
TiCl Titanium Monochloride rClTi 2.265 2.349 0.084
C12H8 biphenylene rCC 1.524 1.446 -0.078
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.782 0.076
ClCOClCO Oxalyl chloride rCCl 1.744 1.819 0.075
CH2BrF Methane, bromofluoro- rCBr 1.915 1.986 0.071
CH3SH Methanethiol rCS 1.818 1.888 0.070
SiH+ silicon monohydride cation rHSi 1.504 1.574 0.069
GeF+ Germanium monofluoride cation rFGe 1.665 1.735 0.069
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
H2CS Thioformaldehyde rCS 1.611 1.674 0.064
CH3F Methyl fluoride rCF 1.383 1.444 0.061
FNO2 Nitryl fluoride rNO 1.180 1.240 0.060
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
GaP Gallium monophosphide rPGa 2.250 2.308 0.058
C2H4O4 Formic acid dimer rCO 1.217 1.274 0.057
NO2 Nitrogen dioxide rNO 1.193 1.249 0.056
CH3SH Methanethiol rSH 1.329 1.383 0.054
CF2CCl2 difluorodichloroethylene rCF 1.315 1.366 0.051
68 molecules.