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
|
|
|
|