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 HSEh1PBE/aug-cc-pVDZ
Species
Name
Bond type
Bond Length (Å)
Experimental
Calculated
Difference
SO
2
F
2
Sulfuryl fluoride
rFS
1.530
1.600
0.070
AlCl
Aluminum monochloride
rAlCl
2.130
2.195
0.065
SiF
2
Silicon difluoride
rFSi
1.590
1.649
0.059
3 molecules.
