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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 B3LYPultrafine/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2+ Neon dimer cation rNeNe 1.765 1.855 0.090
B2 Boron diatomic rBB 1.590 1.518 -0.072
Cl2 Chlorine diatomic rClCl 1.988 2.056 0.068
IBr Iodine monobromide rBrI 2.469 2.532 0.063
BN boron nitride rBN 1.325 1.264 -0.061
5 molecules.