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 PBEPBEultrafine/3-21G
Species
Name
Bond type
Bond Length (Å)
Experimental
Calculated
Difference
H
2
ONH
3
Water Ammonia Dimer
rNH
2.983
1.764
-1.219
H
2
O
Water
rOH
0.958
1.008
0.050
2 molecules.
