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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 QCISD(T)/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 2.978 0.276
Si2 Silicon diatomic rSiSi 2.246 2.102 -0.144
ClF+ clorine monofluoride cation rFCl 1.448 1.555 0.107
C2 Carbon diatomic rCC 1.243 1.321 0.079
AlN Aluminum nitride rNAl 1.786 1.719 -0.068
NaLi lithium sodium rLiNa 2.889 2.951 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
7 molecules.