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 MP2FC/6-311+G(3df,2p)
Species
Name
Bond type
Bond Length (Å)
Experimental
Calculated
Difference
Si
2
Silicon diatomic
rSiSi
2.246
2.163
-0.083
LiO
lithium oxide
rLiO
1.688
1.613
-0.075
2 molecules.
