Dataset corresponding to theoretical calculations in the paper "Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)" DOI: 10.1021/jacs.0c07781. List of files: Several folders corresponding to the figures of the paper. They contain: .siesta files: STM images in WsXM format (http://www.wsxm.eu/) simulated using STMpw (https://doi.org/10.5281/zenodo.3581159). CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (https://jp-minerals.org/vesta/en/). .agr: grace files (https://plasma-gate.weizmann.ac.il/Grace/).

{"references": ["Nicol\u00e1s Lorente, Roberto Robles. (2019). STMpw (v1.0b2). Zenodo. https://doi.org/10.5281/zenodo.3581159"]}