“…Hence, we correlate the theoretical CB of rutile TiO 2 , calculated by DFT, with experimental O K-edge measured by XAS at a synchrotron line from single phase rutile TiO 2 nanoparticles. Recent papers [19][20][21][22] aim to correlate O K-edge with structural defects in nanosized TiO 2 in order to explain their electronic, magnetic, and photocatalytic properties, but a correlation with theoretical approach, as included in this paper, was still needed. These nanoparticles have been previously analyzed by different techniques, such as transmission electron microscopy (TEM), cathodoluminescence (CL), and XPS [23], which will help to optimize the parameters used in our calculations.…”