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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.752 -0.837
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
SiP Silicon monophosphide rSiP 2.078 1.960 -0.117
Ne2+ Neon dimer cation rNeNe 1.765 1.690 -0.075
BC boron monocarbide rBC 1.491 1.429 -0.062
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
BH Boron monohydride rBH 1.232 1.177 -0.055
BrNO Nitrosyl bromide rNO 1.146 1.091 -0.055
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
CH2 Methylene rHC 1.107 1.054 -0.053
CH2 Methylene rHC 1.107 1.054 -0.053
CO Carbon monoxide rCO 1.128 1.181 0.052
15 molecules.