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41549105342
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More complete descriptions of all stationary states identified on the various potential energy surfaces are described in Figures S1, S8 of the Supporting Information, which include IRC connections between them, as well as important geometrical and energetic parameters
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More complete descriptions of all stationary states identified on the various potential energy surfaces are described in Figures S1 - S8 of the Supporting Information, which include IRC connections between them, as well as important geometrical and energetic parameters.
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41549129869
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The lifetime T of the H-bonded metastable complex is estimated within the transition state theory for the rate constant27 where the transition probability is approximated by 1 and the nuclear tunneling factor is assumed equal to 1. For instance, τ[FCCF⋯OH2, 330 h, τ[CCH⋯OH2, 2.4 h, and τ[CCH⋯(OH 2)2] < 1 h
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2] < 1 h.
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