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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 B3LYPultrafine/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.937 -1.046
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.061
3 molecules.