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 B2PLYP/6-31G**
Species
Name
Bond type
Bond Length (Å)
Experimental
Calculated
Difference
Ne
2
Neon dimer
rNeNe
3.100
2.490
-0.610
NaK
Sodium Potassium
rNaK
3.589
3.526
-0.063
SO
2
F
2
Sulfuryl fluoride
rFS
1.530
1.583
0.053
3 molecules.
