Ethanol Upgrading Catalysis for Advanced Biofuels - data

The contains the raw and processed computational data generated and used in the PhD project titled "Ethanol Upgrading Catalysis for Advanced Biofuels". The data is separated by chapter and includes all the output from the submitted computational jobs. This includeds: starting molecular geometries that were user generated, final geometries that were computed, control files (which contains all the computational parameters and settings such as basis sets and functionals used etc.), error and output files, as well as the full computational summary which contains all the aforementioned information as well as additional data associated with the SCF cycle and final computed results. In addition there is population analysis (mulliken output), HOMO / LUMO cube files and pckl files associated with free energy calculations where these were performed.