Supplementary data for "Partial Oxidation of ortho- and para-benzyltoluene using VOx/TiO2 based catalysts" This dataset contains all relevant computational input and output data for the calculations shown in the paper. In the folder "molecules", the Orca input and output files for the molecular property calcuations (partial charges, LUMO energies, HOMO-LUMO gaps) are given, sorted to the settings presented in Table 4 in the paper. In the folder "surfaces", the VASP input (INCAR, KPOINTS, POSCAR) and output files (OUTCAR, DOSCAR) for the density of states calculations of the molecules above the catalyst model surfaces are given, as presented in Figures 4, 5, 6, and 7, as well as Tables 5 and 6 in the paper.