Cephalexin degradation initiated by OH radicals: Theoretical prediction of the mechanisms and the toxicity of byproducts
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All calculations were performed with the Gaussian 16 program package. Geometry optimization was conducted using the DFT/B3LYP/6-31+G(d) basis set. Stationary points were characterized by frequency analysis where the free energy and thermal enthalpy were obtained at 298 K. Polarizable continuum model (CPCM) was used to study the effect of the solvent environment.
创建时间：
2021-05-21
