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Publikováno v:
Journal of Molecular Structure: THEOCHEM. 897:1-5
A detailed computational study is performed on the radical-molecule reaction between the Vinyl radical (C 2 H 3 ) and formylcyanide (HCOCN). At the B3LYP/6-311G** and CCSD levels, the barrier of H-abstraction to provide (C 2 H 4 + COCN) is 19.2 and 3