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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 MP2=FULL/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
C2 Carbon diatomic rCC 1.243 1.313 0.070
ONNO NO dimer rNN 2.236 2.177 -0.059
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
4 molecules.