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50
3/04
TABLES
TABLE 1: Energy results in kcal mol-1 TABLE 1: Energy results in kcal mol−1 TABLE 1: Energy results in kcal mol
at RHF/6-31G level for mechanism 1
−1
at RHF/6-31G level for mechanism 1
Energy Value
∆V (I1) -147.2
∆V (T S1) -139.4
∆V ‡ 7.8
∆V (I2) -141.3
∆V ◦ 1.4
TABLE 2: Energy results in kcal mol-1 TABLE 2: Energy results in kcal mol−1 TABLE 2: Energy results in kcal mol
at RHF/6-31G level for mechanism 2
−1
at RHF/6-31G level for mechanism 2
Energy Value
∆V ‡
1 = ∆V (T S1) 57.8
∆V (I1) -12.4
∆V (T S2) -4.0
∆V ‡
2
8.4
∆V (I2) -5.7
∆V (T S3) 80.3
∆V ‡
3
86.0
∆V (I3) 7.3
∆V (T S4) 15.3
∆V ‡
4
Mechanisms
8.0
∆V (I4) -5.9
∆V ◦ 1.4
12
Energy Value
∆V (I1) -147.2
∆V (T S1) -139.4
∆V ‡ 7.8
∆V (I2) -141.3
∆V ◦ 1.4
Energy Value
∆V ‡
1 = ∆V (T S1) 57.8
∆V (I1) -12.4
∆V (T S2) -4.0
∆V ‡
2
8.4
∆V (I2) -5.7
∆V (T S3) 80.3
∆V ‡
3
86.0
∆V (I3) 7.3
∆V (T S4) 15.3
∆V ‡
4
8.0
∆V (I4) -5.9
∆V ◦ 1.4
12
© c+b 3/04