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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 PBEPBE/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 3.071 0.369
B2 Boron diatomic rBB 1.590 1.371 -0.219
Si2 Silicon diatomic rSiSi 2.246 2.064 -0.182
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
C2 Carbon diatomic rCC 1.243 1.313 0.070
B2 Boron diatomic rBB 1.590 1.529 -0.061
LiCl- lithium chloride anion rLiCl 2.180 2.123 -0.057
BN boron nitride rBN 1.325 1.274 -0.051
BN boron nitride rBN 1.325 1.274 -0.051
9 molecules.