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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 B1B95/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 3.017 0.316
Si2 Silicon diatomic rSiSi 2.246 2.046 -0.200
AlN Aluminum nitride rNAl 1.786 1.669 -0.118
BC boron monocarbide rBC 1.491 1.414 -0.077
B2 Boron diatomic rBB 1.590 1.514 -0.076
BN boron nitride rBN 1.325 1.260 -0.065
BN boron nitride rBN 1.325 1.261 -0.064
LiCl- lithium chloride anion rLiCl 2.180 2.119 -0.061
C2 Carbon diatomic rCC 1.243 1.300 0.058
B2 Boron diatomic rBB 1.590 1.640 0.050
10 molecules.