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 BLYP/cc-pV(D+d)Z
Species
Name
Bond type
Bond Length (Å)
Experimental
Calculated
Difference
HOCl
hypochlorous acid
rClO
1.691
1.760
0.069
NCl
nitrogen monochloride
rNCl
1.611
1.665
0.054
H
2
S
2
HSSH
rSS
2.056
2.107
0.051
3 molecules.
