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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 QCISD(TQ)=FULL/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
Ar2 Argon dimer rArAr 3.758 4.056 0.298
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 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
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
VO Vanadium monoxide rVO 1.589 1.681 0.092
C2 Carbon diatomic rCC 1.243 1.325 0.083
B2 Boron diatomic rBB 1.590 1.531 -0.059
FO Oxygen monofluoride rFO 1.354 1.412 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.057
26 molecules.