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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 MP3=FULL/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.178 0.420
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.739 0.142
ClF3 Chlorine trifluoride rFCl 1.597 1.739 0.142
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
FNO2 Nitryl fluoride rNF 1.467 1.415 -0.052
BH Boron monohydride rBH 1.232 1.182 -0.051
26 molecules.