Cephalexin degradation initiated by OH radicals: Theoretical prediction of the mechanisms and the toxicity of byproducts
Published: 21 May 2021| Version 1 | DOI: 10.17632/tk4yh7gmpc.1
Contributor:
Messaoud BenamiraDescription
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.
Files
Steps to reproduce
Supporting Information files of all calculated molecules using Gaussian 16 program package
Institutions
Universite Hadj Lakhdar Batna
Categories
Computational Geometry, DFT Method Application, Gaussian