IV
.
D
.3.a. (
XVIII
.
A
.3.)
Species with point groups that differ from experiment at B3LYPultrafine/3-21G
Point group
Species
Name
Experimental
Calculated
NH
3
NH
3
Ammonia Dimer
C
2h
C
s
H
2
OH
2
O
water dimer
C
s
C
i
H
2
ONH
3
Water Ammonia Dimer
C
s
C
1
H
2
OH
2
CO
water formaldehyde dimer
C
s
C
1
H
2
OHCOOH
Water formic acid dimer 1
C
s
C
1
