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The potential energy surface comprising ionized pyrimidine, 1 ·+ , and eight of its hydrogen-shift isomers, as well as that of the corresponding neutrals was explored at a level of theory (B3LYP/TZVP) that has proven adequate for related species. The computations predicted that among the isomers there are four C 4 H 4 N 2·+ distonic radical cations, 2 ·+ ...
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