10.18419/darus-1734Eller, JohannesJohannesEller0000-0002-3244-8999Universität StuttgartMatzerath, TanjaTanjaMatzerath0000-0001-6587-4911Universität Stuttgartvan Westen, ThijsThijsvan Westen0000-0002-0878-8731Universität StuttgartGross, JoachimJoachimGross0000-0001-8632-357XUniversität StuttgartSupporting Information: Solute Configurations in n-hexane, cyclohexane and benzeneDaRUS2021EngineeringPhysicsGross, JoachimJoachimGrossUniversität Stuttgart2021-03-162021-06-2310.1063/5.0051201984996996828828820984117011621162114812309969849962659712738729747190998416601743172217434154924984981476243621581494747142892412451245application/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enlivenapplication/vnd.enliven1.0CC BY 4.0This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the cartesian coordinates (x,y,z) and atom types of the General Amber Force Field for all atomistic interactions sites.Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project Number 327154368 - SFB 1313.