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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 MP3/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.182 0.103
Li2 Lithium diatomic rLiLi 2.673 2.740 0.067
AlN Aluminum nitride rNAl 1.786 1.853 0.066
3 molecules.