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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 LSDA/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.192 0.114
SO2 Sulfur dioxide rSO 1.432 1.490 0.058
LiH Lithium Hydride rLiH 1.595 1.646 0.051
3 molecules.