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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 LSDA/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon dimer rNeNe 3.100 2.598 -0.502
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.327
B2 Boron diatomic rBB 1.590 1.365 -0.225
Si2 Silicon diatomic rSiSi 2.246 2.045 -0.201
AlN Aluminum nitride rNAl 1.786 1.661 -0.125
ClF+ clorine monofluoride cation rFCl 1.448 1.546 0.097
LiCl- lithium chloride anion rLiCl 2.180 2.092 -0.088
CH3CH2O Ethoxy radical rCO 1.388 1.316 -0.072
B2 Boron diatomic rBB 1.590 1.519 -0.071
BN boron nitride rBN 1.325 1.265 -0.060
10 molecules.