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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.754 -0.835
Be2 Beryllium diatomic rBeBe 2.460 2.061 -0.399
CH3CH2O Ethoxy radical rCC 1.521 1.389 -0.132
SiP Silicon monophosphide rSiP 2.078 1.980 -0.098
Si2 Silicon diatomic rSiSi 2.246 2.157 -0.089
B2 Boron diatomic rBB 1.590 1.515 -0.075
TiCl Titanium Monochloride rClTi 2.265 2.333 0.069
GaO Gallium monoxide rOGa 1.743 1.808 0.065
NCl nitrogen monochloride rNCl 1.611 1.673 0.062
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
CO Carbon monoxide rCO 1.128 1.190 0.062
B2 Boron diatomic rBB 1.590 1.651 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.705 -0.060
BrO Bromine monoxide rOBr 1.718 1.774 0.056
C2 Carbon diatomic rCC 1.243 1.298 0.055
C2 Carbon diatomic rCC 1.243 1.298 0.055
GeCl Germanium monochloride rClGe 2.164 2.217 0.054
BC boron monocarbide rBC 1.491 1.440 -0.051
18 molecules.