Table 1: Heat of formation and other activation parameters of reacting species.

S/NReacting speciesHeat of formation at 298.15 K using DFTActivation parameters at 298.15 K using MNDO
(kJ/mol) (kJ/mol) (kJ/mol) (kJ/mol·K)

1I2−37,327,532.08114.0536.73259.34
2AH2−1,507,000.75952.60818.08451.19
3TS1−31,804,644.681089.71911.31598.35
4AH−1,505,357.68849.15716.12446.20
5HI−18,168,774.40119.3657.88206.18
6I−18,157,470.450.00
7TS2−19,669,188.831766.331574.84642.26
8TS3−36,834,591.95
9A−1,503,817.83900.32769.20439.76
10TS*−37,824,591.911111.05934.95590.65