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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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.745 -0.844
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
SiP Silicon monophosphide rSiP 2.078 1.959 -0.119
Si2 Silicon diatomic rSiSi 2.246 2.139 -0.107
B2 Boron diatomic rBB 1.590 1.504 -0.086
CaCl calcium monochloride rClCa 2.437 2.520 0.083
BrO Bromine monoxide rOBr 1.718 1.780 0.062
BC boron monocarbide rBC 1.491 1.431 -0.060
CO Carbon monoxide rCO 1.128 1.187 0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
NCl nitrogen monochloride rNCl 1.611 1.668 0.057
CuH Copper monohydride rHCu 1.463 1.519 0.056
CuH Copper monohydride rHCu 1.463 1.519 0.056
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.055
BrNO Nitrosyl bromide rNO 1.146 1.091 -0.055
BH Boron monohydride rBH 1.232 1.179 -0.053
CaH Calcium monohydride rHCa 2.003 2.054 0.051
GaO Gallium monoxide rOGa 1.743 1.794 0.051
O2 Oxygen diatomic rOO 1.208 1.157 -0.051
CH2 Methylene rHC 1.107 1.056 -0.050
CH2 Methylene rHC 1.107 1.056 -0.050
22 molecules.