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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 M06-2X/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon dimer rNeNe 3.100 2.910 -0.190
NaK Sodium Potassium rNaK 3.589 3.430 -0.159
CH3OCl methyl hypochlorite rCO 1.389 1.471 0.082
3 molecules.