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 CCSD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HO2 Hydroperoxy radical rOO 1.331 1.458 0.127
CaOH Calcium monohydroxide rOCa 1.976 2.075 0.099
CaOH Calcium monohydroxide rHO 0.930 0.984 0.054
3 molecules.