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Fig. 1

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E + ZPEAnh, energy profile for the reaction between propargyl radical (1) and vinyl radical (2). The dashed orange and blue profiles correspond to the formation of cis-C5H5 and trans-C5H5, respectively; the solid black and dashed yellow profiles correspond to the minimum energy paths for the formation of 5 and a-C3H4 + C2H2, respectively, and the dashed green and red lines correspond to the exit channels leading to 3 and 4, respectively. Energy values are given in kcal mol−1.

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