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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 ROHF/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.758 -0.832
Be2 Beryllium diatomic rBeBe 2.460 2.039 -0.421
CaH Calcium monohydride rHCa 2.003 2.172 0.170
TiCl Titanium Monochloride rClTi 2.265 2.335 0.070
BC boron monocarbide rBC 1.491 1.428 -0.063
CO Carbon monoxide rCO 1.128 1.187 0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
GaO Gallium monoxide rOGa 1.743 1.799 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
O2+ diatomic oxygen cation rOO 1.116 1.063 -0.054
BH Boron monohydride rBH 1.232 1.179 -0.054
CH2 Methylene rHC 1.107 1.055 -0.051
CH2 Methylene rHC 1.107 1.055 -0.051
13 molecules.