Computational data for the degradation of BPA under Fenton-type conditions

This repository contains the most relevant data obtained at the different calculation levels described in the manuscript. The contents of each directory are briefly explained below. 1. AutoMeKin: This directory contains the possible unimolecular reaction pathways of BPA degradation under Fenton-type conditions, obtained in AutoMeKin. Each subdirectory, identified by the name of the chemical species indicated in the article, contains: 1.1.- *.dat file corresponding to the input of the species to be studied in AutoMeKin.1.2.- *.xyz file corresponding to the structure in cartesian coordinates of the species to be studied.1.3.- FINAL_LL* subdirectory containing the results of the "Low Level" calculations obtained using the semi-empirical PM7 method.1.4.- FINAL_HL* subdirectory containing the results of the "Hi Level" calculations obtained using the HF/3-21G method. Detailed explanations about the installation and use of AutoMeKin can be found at: https://github.com/emartineznunez/AutoMeKin 2.- DFT: This directory contains the results of the ωB97XD/def2-TZVPP calculations for each of the chemical species explained in the article. The content is divided into two subdirectories: 2.1.- UDATA: This contains the ".log" files for the chemical species. Each file is identified with the same name as the article. In the case of transition states, the acronyms accompanying "TS" correspond to the minimum generated by the respective TS. TSs that include "w1" and "w2" in their names correspond to calculations in which one and two water molecules were included, respectively.2.2.- SMD: This contains the solvent (H2O) correction for each of the results contained in UDATA. 3.- IRC_Molden: this directory contains the “.molden” files corresponding to the results obtained in calculating the IRC of each TS.