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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.319 -107.181
Ar2 Argon dimer rArAr 3.758 4.155 0.397
GaP Gallium monophosphide rPGa 2.450 2.106 -0.344
GaP Gallium monophosphide rPGa 2.450 2.106 -0.344
GaP Gallium monophosphide rPGa 2.450 2.106 -0.344
GaP Gallium monophosphide rPGa 2.450 2.106 -0.344
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.186
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.186
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
GaP Gallium monophosphide rPGa 2.110 2.266 0.156
GaP Gallium monophosphide rPGa 2.110 2.266 0.156
GaP Gallium monophosphide rPGa 2.110 2.266 0.156
GaP Gallium monophosphide rPGa 2.110 2.266 0.156
GaP Gallium monophosphide rPGa 2.250 2.106 -0.144
GaP Gallium monophosphide rPGa 2.250 2.106 -0.144
GaP Gallium monophosphide rPGa 2.250 2.106 -0.144
GaP Gallium monophosphide rPGa 2.250 2.106 -0.144
GaP Gallium monophosphide rPGa 2.240 2.106 -0.134
GaP Gallium monophosphide rPGa 2.240 2.106 -0.134
GaP Gallium monophosphide rPGa 2.240 2.106 -0.134
GaP Gallium monophosphide rPGa 2.240 2.106 -0.134
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.710 0.107
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.792 0.079
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.607 0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.630 0.065
SiF silicon monofluoride rSiF 1.604 1.669 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
SiF+ silicon monofluoride cation rFSi 1.527 1.588 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.652 0.056
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.461 0.056
SCl sulfur monochloride rSCl 1.975 2.027 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
40 molecules.