The thermal decomposition of CF3I consists of three
pathways. The detailed decomposition path of CF3I was
shown in Fig.3. All energy barriers were calculated by
kcal·mol−1. Fig.S5 shows the geometric
structures for the reactants, transition states, intermediate, and
products involved in all calculated reactions (Including thermal
decomposition and fire0extinguishing reaction channels) as optimized at
the B3LYP/6-311++G (d, p) level.