This data set contains jupyter notebooks for the calculation of all results. It also contains .csv files with the numerical and experimental results for pure substances and mixtures.

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project Number 327154368 - SFB 1313. We thank the the German Research Foundation (DFG) for supporting this work by funding EXC 2075/1-390740016 under Germany's Excellence Strategy. We acknowledge support by the Stuttgart Center for Simulation Science (SimTech). We thank Rolf Stierle for his help improving this manuscript. We would like to thank Prof. Dr. rer. nat. habil. Sabine Ludwigs for providing us with access to the experimental setup for the measurement of the contact angles.