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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.309 -107.191
Ar2 Argon dimer rArAr 3.758 4.141 0.383
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.432 1.504 0.072
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
29 molecules.