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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
FNO2 Nitryl fluoride rNF 1.467 1.403 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
BH Boron monohydride rBH 1.232 1.178 -0.055
25 molecules.