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Comparative Study of the Gas-phase Cyclodimer Formations of Uracil and 6-azauracil in Excited State and through Conical Intersections S0/S1

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The photocyclodimerization mechanisms of two oxo tautomers of uracil and 6-azauracil were studied at the CC2 level of theory and cc-pVDZ basis functions. Uracil was explored in three orientations of the monomers - cis-anti, trans-syn and trans-anti, while 6-az... ...