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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-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.402 0.323
LiH Lithium Hydride rLiH 1.595 1.672 0.077
SO2 Sulfur dioxide rSO 1.432 1.491 0.059
C2H2 Acetylene rCC 1.203 1.255 0.053
4 molecules.