Table 3.
Energy difference (kcal mol
-1
) between completely optimized and planar structures of
4a
.
basis
HF
B3LYP
MP2
6-31G*
-0.09
-0.23
-1.45
6-31+G*
-0.19
-0.39
-2.58
6-31G**
-0.06
-0.20
-1.42
6-31+G**
-0.17
-0.34
-2.56