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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 CCSD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Si2 Silicon diatomic rSiSi 2.246 2.168 -0.078
NaLi lithium sodium rLiNa 2.889 2.950 0.061
HCF Fluoromethylene rCH 1.138 1.085 -0.053
4 molecules.