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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 SVWN/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.177 -0.901
O2 Oxygen diatomic rOO 1.208 1.302 0.094
HF Hydrogen fluoride rHF 0.917 0.974 0.058
OH Hydroxyl radical rOH 0.970 1.027 0.057
LiH Lithium Hydride rLiH 1.595 1.646 0.051
5 molecules.