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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
Ar2 Argon dimer rArAr 3.758 4.016 0.258
GaP Gallium monophosphide rPGa 2.450 2.271 -0.179
GaP Gallium monophosphide rPGa 2.450 2.271 -0.179
GaP Gallium monophosphide rPGa 2.450 2.271 -0.179
GaP Gallium monophosphide rPGa 2.450 2.271 -0.179
GaP Gallium monophosphide rPGa 2.110 2.271 0.161
GaP Gallium monophosphide rPGa 2.110 2.271 0.161
GaP Gallium monophosphide rPGa 2.110 2.271 0.161
GaP Gallium monophosphide rPGa 2.110 2.271 0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
SCl sulfur monochloride rSCl 1.975 2.037 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.661 0.058
H2S2 Disulfane rSS 2.056 2.113 0.056
SiF3 Silicon trifluoride radical rFSi 1.565 1.620 0.055
SiF silicon monofluoride rSiF 1.604 1.659 0.055
SiF+ silicon monofluoride cation rFSi 1.527 1.577 0.051
31 molecules.