DFT data, A Theoretical Study of the Reactivity of 5- Fluorouracil toward Superoxide Radical Anion and Hydroperoxyl Radical
Description
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.
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Steps to reproduce
In the calculations, we applied the standard split-valence triple ζ basis sets augmented by the polarization d,p and diffusion orbitals 6-311++G(3df,2p). The polarized continuum model (PCM) was employed for the solvent contribution of DMF to the standard Gibbs free energies under the default settings of Gaussian 16. The internal energies were converted to standard Gibbs energies at 298.15 K using the zero-point energies, thermal correction, and entropy. The electrons and spins were obtained using the natural bond orbital (NBO) technique in the population analysis.