DFT data, A Theoretical Study of the Reactivity of 5- Fluorouracil toward Superoxide Radical Anion and Hydroperoxyl Radical
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DFT data for this study was calculated using with two hybrid functionals, the Becke three-parameter Lee–Yang–Parr (B3LYP) and the meta exchange-correlated functional (Minnesota 06, M06-2X), implemented in the Gaussian 16 Program package.
