Dataset supporting the paper "Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)"

<p>Dataset corresponding to theoretical calculations in the paper&nbsp;&quot;<em>Inducing open-shell character in porphyrins through surface-assisted phenalenyl &pi;-extension. J. Am. Chem. Soc 142, 18109 (2020)</em>&quot; DOI: <a href="https://doi.org/10.1021/jacs.0c07781">10.1021/jacs.0c07781</a>.</p> <p>List of files:</p> <p>Several folders corresponding to the figures of the paper. They contain:</p> <ul> <li>.siesta files: STM images in WsXM format (<a href="http://www.wsxm.eu/">http://www.wsxm.eu/</a>) simulated using STMpw (<a href="https://doi.org/10.5281/zenodo.3581159">https://doi.org/10.5281/zenodo.3581159</a>).</li> <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>).</li> </ul>