return to home page

IV.D.7. (XVIII.A.2.)

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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
Si2 Silicon diatomic rSiSi 2.246 2.144 -0.102
B2 Boron diatomic rBB 1.590 1.502 -0.088
Ne2+ Neon dimer cation rNeNe 1.765 1.692 -0.073
BC boron monocarbide rBC 1.491 1.431 -0.060
O2+ diatomic oxygen cation rOO 1.116 1.062 -0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
SeO Selenium monoxide rSeO 1.639 1.586 -0.054
9 molecules.