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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)/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.282
Na2+ sodium dimer cation rNaNa 3.540 3.709 0.169
Si2 Silicon diatomic rSiSi 2.246 2.100 -0.146
Ne2 Neon dimer rNeNe 3.100 2.983 -0.117
ClF+ clorine monofluoride cation rFCl 1.448 1.552 0.103
C2 Carbon diatomic rCC 1.243 1.322 0.079
AlN Aluminum nitride rNAl 1.786 1.720 -0.066
Si2 Silicon diatomic rSiSi 2.246 2.182 -0.064
NaLi lithium sodium rLiNa 2.889 2.951 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
HCF Fluoromethylene rCH 1.138 1.087 -0.051
11 molecules.