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 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 "High 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 three subdirectories:

    2.1. GAS/: This folder contains the Gaussian ".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. IRC/: This directory contains “.molden” files describing the intrinsic reaction path (IRC) associated to each TS in the GAS/ folder.

    2.3. SMD/: This folder contains the solvent (H2O) correction for each of the results contained in GAS/. 

3. PILGRIM/: This folder contains the input files for the execution with Pilgrim, as well as the corresponding output files.

Detailed explanations about the installation and use of Pilgrim can be found at:

    https://github.com/cathedralpkg/Pilgrim

4. SI.pdf: a .pdf file containing data of interest for each step (Gibbs free energies and thermal rate constants).