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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-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.337 -107.163
Ar2 Argon dimer rArAr 3.758 4.149 0.391
GaP Gallium monophosphide rPGa 2.450 2.129 -0.321
GaP Gallium monophosphide rPGa 2.450 2.129 -0.321
GaP Gallium monophosphide rPGa 2.450 2.129 -0.321
GaP Gallium monophosphide rPGa 2.450 2.129 -0.321
ClF3 Chlorine trifluoride rFCl 1.597 1.865 0.269
ClF3 Chlorine trifluoride rFCl 1.597 1.865 0.269
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.845 0.242
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.645 0.240
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.767 0.228
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 1.782 0.186
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.896 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.591 0.182
H2S2 Disulfane rSS 2.056 2.231 0.174
ClF3 Chlorine trifluoride rFCl 1.697 1.866 0.170
ClF3 Chlorine trifluoride rFCl 1.697 1.866 0.170
ClF3 Chlorine trifluoride rFCl 1.697 1.865 0.169
ClF3 Chlorine trifluoride rFCl 1.697 1.865 0.169
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
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
SiF silicon monofluoride rSiF 1.604 1.743 0.138
SiF+ silicon monofluoride cation rFSi 1.527 1.660 0.133
SiF3 Silicon trifluoride radical rFSi 1.565 1.695 0.130
AsCl3 Arsenous trichloride rClAs 2.166 2.288 0.123
GaP Gallium monophosphide rPGa 2.250 2.129 -0.121
GaP Gallium monophosphide rPGa 2.250 2.129 -0.121
GaP Gallium monophosphide rPGa 2.250 2.129 -0.121
GaP Gallium monophosphide rPGa 2.250 2.129 -0.121
GaP Gallium monophosphide rPGa 2.240 2.129 -0.111
GaP Gallium monophosphide rPGa 2.240 2.129 -0.111
GaP Gallium monophosphide rPGa 2.240 2.129 -0.111
GaP Gallium monophosphide rPGa 2.240 2.129 -0.111
NS Mononitrogen monosulfide rNS 1.497 1.598 0.101
C12H8 biphenylene rCC 1.432 1.531 0.099
CHFClBr fluorochlorobromomethane rCCl 1.745 1.834 0.089
C12H8 biphenylene rCC 1.524 1.438 -0.086
TiCl Titanium Monochloride rClTi 2.265 2.349 0.084
ClCOClCO Oxalyl chloride rCCl 1.744 1.819 0.075
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.780 0.074
GeF+ Germanium monofluoride cation rFGe 1.665 1.736 0.071
CH2BrF Methane, bromofluoro- rCBr 1.915 1.983 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
GaP Gallium monophosphide rPGa 2.240 2.308 0.068
CH3SH Methanethiol rCS 1.818 1.885 0.067
CH3F Methyl fluoride rCF 1.383 1.443 0.060
H2CS Thioformaldehyde rCS 1.611 1.670 0.059
SiH+ silicon monohydride cation rHSi 1.504 1.563 0.059
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
CH3SH Methanethiol rSH 1.329 1.386 0.057
FNO2 Nitryl fluoride rNO 1.180 1.236 0.056
NO2 Nitrogen dioxide rNO 1.193 1.245 0.052
H2S Hydrogen sulfide rSH 1.336 1.386 0.050
67 molecules.