Dataset supporting the paper "Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale 13, 15215 (2021)"

<p>Dataset corresponding to theoretical calculations in the paper &quot;Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale 13, 15215 (2021)&quot;. DOI: <a href="https://doi.org/10.1039/D1NR04229G">10.1039/D1NR04229G</a></p> <p>List of files:</p> <p>Several folders corresponding to the figures of the paper. They contain:</p> <ul> <li>CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (<a href="https://jp-minerals.org/vesta/en/">https://jp-minerals.org/vesta/en/</a>).</li> <li>.agr: grace files (<a href="https://plasma-gate.weizmann.ac.il/Grace/">https://plasma-gate.weizmann.ac.il/Grace/</a>).<br> &nbsp;</li> </ul>