This dataset contains DFT calculation inputs and outpus and analysis codes for calculation of Mg intercalation energies into (OH,F)-substituted anatase TiO2. More details on these calculations and analysis are given in Ma et al., Chem. Comm. 2018: "Controlled Hydroxy-Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries"