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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.749 -0.840
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
CaCl calcium monochloride rClCa 2.437 2.583 0.146
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
CaH Calcium monohydride rHCa 2.003 2.122 0.120
SiP Silicon monophosphide rSiP 2.078 1.964 -0.113
Si2 Silicon diatomic rSiSi 2.246 2.141 -0.105
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
B2 Boron diatomic rBB 1.590 1.506 -0.084
TiCl Titanium Monochloride rClTi 2.265 2.340 0.075
Ne2+ Neon dimer cation rNeNe 1.765 1.693 -0.072
CO Carbon monoxide rCO 1.128 1.196 0.068
BrO Bromine monoxide rOBr 1.718 1.778 0.061
GaO Gallium monoxide rOGa 1.743 1.801 0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
BH Boron monohydride rBH 1.232 1.179 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NCl nitrogen monochloride rNCl 1.611 1.664 0.053
CH2 Methylene rHC 1.107 1.056 -0.051
CH2 Methylene rHC 1.107 1.056 -0.051
ClS2 Sulfur chloride rSS 1.906 1.957 0.051
23 molecules.