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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.289 -107.211
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
Ar2 Argon dimer rArAr 3.758 4.085 0.327
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
C12H8 biphenylene rCC 1.524 1.428 -0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
C12H8 biphenylene rCC 1.432 1.513 0.081
SiF+ silicon monofluoride cation rFSi 1.527 1.597 0.071
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.608 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.067
SiF silicon monofluoride rSiF 1.604 1.665 0.061
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.772 0.059
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.460 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.646 0.050
41 molecules.