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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 CCSD(T)/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2 Carbon diatomic rCC 1.243 1.315 0.073
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaLi lithium sodium rLiNa 2.889 2.949 0.060
3 molecules.