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The [C 3 H 6 N] + potential energy surface is investigated in detail at the QCISD(T)/6-311+G(d,p)//B3LYP/6-31G(d,p) level with a focus to discuss the possible association and dissociation mechanism of the CH 3+ +CH 3 CN and HCNH + +C 2 H 4 reactions. For the former reaction, the most feasible dissociation pathways are proceeded via...
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