Dataset corresponding to theoretical calculations in the paper "Supramolecular chemistry based on 4-acetylbiphenyl on Au(111)" Phys. Chem. Chem. Phys. 22: 15208 (2020), http://dx.doi.org/10.1039/d0cp01657h 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 and POSCAR 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"]}