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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(T)=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.096 -0.354
GaP Gallium monophosphide rPGa 2.450 2.096 -0.354
GaP Gallium monophosphide rPGa 2.450 2.096 -0.354
GaP Gallium monophosphide rPGa 2.450 2.096 -0.354
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.102 -0.158
AlP Aluminum monophosphide rAlP 2.260 2.102 -0.158
AlP Aluminum monophosphide rAlP 2.260 2.102 -0.158
GaP Gallium monophosphide rPGa 2.250 2.096 -0.154
GaP Gallium monophosphide rPGa 2.250 2.096 -0.154
GaP Gallium monophosphide rPGa 2.250 2.096 -0.154
GaP Gallium monophosphide rPGa 2.250 2.096 -0.154
GaP Gallium monophosphide rPGa 2.240 2.096 -0.144
GaP Gallium monophosphide rPGa 2.240 2.096 -0.144
GaP Gallium monophosphide rPGa 2.240 2.096 -0.144
GaP Gallium monophosphide rPGa 2.240 2.096 -0.144
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
B2 Boron diatomic rBB 1.590 1.518 -0.072
C2 Carbon diatomic rCC 1.243 1.313 0.071
CuH Copper monohydride rHCu 1.463 1.398 -0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
37 molecules.