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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 B2PLYP=FULLultrafine/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.327 -107.173
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.910 0.307
ClF3 Chlorine trifluoride rFCl 1.597 1.871 0.274
ClF3 Chlorine trifluoride rFCl 1.597 1.871 0.274
SCl sulfur monochloride rSCl 1.975 2.228 0.253
H2S2 Disulfane rSS 2.056 2.301 0.244
GaP Gallium monophosphide rPGa 2.110 2.328 0.218
GaP Gallium monophosphide rPGa 2.110 2.328 0.218
GaP Gallium monophosphide rPGa 2.110 2.328 0.218
GaP Gallium monophosphide rPGa 2.110 2.328 0.218
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.616 0.211
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.908 0.195
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.697 1.871 0.174
ClF3 Chlorine trifluoride rFCl 1.697 1.871 0.174
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.158
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.158
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
AsCl3 Arsenous trichloride rClAs 2.166 2.313 0.148
ClCOClCO Oxalyl chloride rCCl 1.744 1.889 0.145
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.670 0.131
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
CH2BrF Methane, bromofluoro- rCBr 1.915 2.020 0.105
C12H8 biphenylene rCC 1.432 1.534 0.102
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.692 0.096
O2- oxygen diatomic anion rOO 1.350 1.444 0.094
OH- hydroxide anion rOH 0.964 1.057 0.093
CH3SH Methanethiol rCS 1.818 1.909 0.091
GaP Gallium monophosphide rPGa 2.240 2.328 0.088
GaP Gallium monophosphide rPGa 2.240 2.328 0.088
GaP Gallium monophosphide rPGa 2.240 2.328 0.088
GaP Gallium monophosphide rPGa 2.240 2.328 0.088
C12H8 biphenylene rCC 1.524 1.437 -0.087
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.793 0.087
CH3CHNOH Acetaldoxime rNO 1.408 1.493 0.085
SiF+ silicon monofluoride cation rFSi 1.527 1.607 0.081
CH2NOH formaldoxime rN-O 1.408 1.488 0.080
GaP Gallium monophosphide rPGa 2.250 2.328 0.078
GaP Gallium monophosphide rPGa 2.250 2.328 0.078
GaP Gallium monophosphide rPGa 2.250 2.328 0.078
GaP Gallium monophosphide rPGa 2.250 2.328 0.078
NO2 Nitrogen dioxide rNO 1.193 1.270 0.077
FO Oxygen monofluoride rFO 1.354 1.430 0.075
NS Mononitrogen monosulfide rNS 1.497 1.570 0.073
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
FNO2 Nitryl fluoride rNO 1.180 1.245 0.065
TiCl Titanium Monochloride rClTi 2.265 2.328 0.064
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
SiF silicon monofluoride rSiF 1.604 1.663 0.058
NO Nitric oxide rNO 1.154 1.211 0.057
H2CS Thioformaldehyde rCS 1.611 1.667 0.057
CHFClBr fluorochlorobromomethane rCBr 1.928 1.984 0.056
FNO2 Nitryl fluoride rNF 1.467 1.520 0.053
71 molecules.