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/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.380 0.301
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
LiH Lithium Hydride rLiH 1.595 1.646 0.051
3 molecules.