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(T)=FULL/TZVP
Species
Name
Bond type
Bond Length (Å)
Experimental
Calculated
Difference
NaK
Sodium Potassium
rNaK
3.589
3.689
0.100
SO
2
F
2
Sulfuryl fluoride
rFS
1.530
1.585
0.055
2 molecules.
