One key aspect of computational chemistry is data management. Indeed, the generation and analysis of large amount of output files is a continuous challenge in this field. In line with our main objective with CalcUS, we developed a data management scheme that aims at simplifying the technical work for the end-user. Consequently, a conceptual organization was introduced in the database, with the entry point being a project (Scheme 3). Each user can define multiple projects, enabling a simple organization.