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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.967 -0.112
LiCl- lithium chloride anion rLiCl 2.180 2.094 -0.086
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
3 molecules.