This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• TOL100.tar.gz: Liquid of 100 toluene molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.
• TOL80.tar.gz: Binary liquid mixture of 80 toluene and 20 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.
• TOL60.tar.gz: Binary liquid mixture of 60 toluene and 40 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.
• TOL40.tar.gz: Binary liquid mixture of 40 toluene and 60 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.
• TOL20.tar.gz: Binary liquid mixture of 20 toluene and 80 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.
• CHX100.tar.gz: Liquid of 100 cyclohexane molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.
• CHX80.tar.gz: Binary liquid mixture of 80 cyclohexane and 20 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input
• CHX60.tar.gz: Binary liquid mixture of 60 cyclohexane and 40 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input
• CHX40.tar.gz: Binary liquid mixture of 40 cyclohexane and 60 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input
• CHX20.tar.gz: Binary liquid mixture of 20 cyclohexane and 80 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input
• MOH500.tar.gz: Liquid of 500 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.
• MOH100.tar.gz: Liquid of 100 methanol molecules. Provided are input files for CP2K, and 30ps trajectories generated from this input.
• S66x10_benchmark_calculations.tar.gz: S66x10 data set calculations of (Harris functional corrected) subsystem DFT calculations. Provided are input and output files for CP2K, as well as wavefunction (*wfn) files to restart each calculation in CP2K.