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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 CISD/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.413 0.334
LiH Lithium Hydride rLiH 1.595 1.675 0.080
N2 Nitrogen diatomic rNN 1.213 1.133 -0.080
N2 Nitrogen diatomic rNN 1.213 1.133 -0.080
4 molecules.