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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 ROMP2/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
SiP Silicon monophosphide rSiP 2.078 1.994 -0.083
CO Carbon monoxide rCO 1.128 1.211 0.083
C2 Carbon diatomic rCC 1.243 1.321 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
B2 Boron diatomic rBB 1.590 1.522 -0.068
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
29 molecules.