Table 2. AM1 calculated heats of formation and relative energies (kcal mol-1) for mechanism 3

 
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compound
DHf
Erel
compound
DHf
Erel
1 + 1
-99.8
0.0
Int3
-87.1
12.7
TS1
-78.7
21.1
TS4
-78.4
21.4
Int1
-79.2
20.6
Int4
-85.4
14.4
TS2
-78.2
21.6
TS5
-72.1
27.7
Int2
-88.4
11.4
1 + 2
-108.9
-9.1
TS3
-82.6
17.2