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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.302 -107.198
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
Ar2 Argon dimer rArAr 3.758 4.003 0.245
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.432 1.507 0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
H2O2 Hydrogen peroxide rOO 1.475 1.422 -0.053
FNO2 Nitryl fluoride rNF 1.467 1.415 -0.052
29 molecules.