Study of the direct method for the calculation of pKa for different polyprotic species from quantum calculations

This database contains all the molecular base geometries used in quantum-chemistry calculations, organized in directories related to the respective thermodynamic properties, pKa and redox potentials. The former directory is divided in multiple subdirectories which classifies the number of explicit water molecules placed in the system. The files are in the .gjf format, the default input data for the Gaussian quantum-chemistry program, or in .docx containing the geometries used.