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 M06-2X/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.944 -0.135
C3H5 Allyl radical rCC 1.428 1.378 -0.050
F2 Fluorine diatomic rFF 1.412 1.362 -0.050
3 molecules.