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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.305 -107.195
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
Ar2 Argon dimer rArAr 3.758 4.050 0.292
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.733 0.136
ClF3 Chlorine trifluoride rFCl 1.597 1.733 0.136
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.432 1.508 0.076
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
27 molecules.