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doi:10.1016/j.jphotochem.2005.08.012

Journal of Photochemistry and Photobiology A: Chemistry 176 (2005) 218¨C230

All electronic structure calculations were performed with
the Gaussian 03 program suite [26]. Optimized geometries
for all minima and transition states were obtained at the
B3LYP/6-311G(2d,d,p) level of theory. The harmonic vibrational

Fig. 2. Structures of key species in the reaction of ethyl peroxy radicals with hydroperoxy radicals determined by B3LYP/6-311G(2d,d,p) calculations.
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