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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
Ar2 Argon dimer rArAr 3.758 4.000 0.242
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
Be2 Beryllium diatomic rBeBe 2.460 2.323 -0.137
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
GaP Gallium monophosphide rPGa 2.110 2.222 0.112
C2 Carbon diatomic rCC 1.243 1.314 0.072
VO Vanadium monoxide rVO 1.589 1.660 0.071
B2 Boron diatomic rBB 1.590 1.521 -0.069
25 molecules.