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

• DatasetNW_v3.zip: This dataset contains data related to the geometric optimization calculations for systems composed of hydrogen-passivated nanowire surfaces functionalized with various types of chemisorbed organic molecules. We share input and output files from Quantum Espresso relax calculations obtained for several orientations of the chemisorbed organic molecules.
• README: README file