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 B3LYPultrafine/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.270 -0.809
O2 Oxygen diatomic rOO 1.208 1.300 0.093
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
HF Hydrogen fluoride rHF 0.917 0.969 0.052
4 molecules.