This record contains aiida archive files to reproduce calculations done in the manuscript
K. Biswas, D. Soler, S. Mishra, Q. Chen, X. Yao, A. Sánchez-Grande, K. Eimre, P. Mutombo, C. Martín-Fuentes, K. Lauwaet, J. M. Gallego, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Miranda, J. I. Urgel, A. Narita, R. Fasel, P. Jelínek, D. Écija, J. Am. Chem. Soc. 145, 5, 2968–2974 (2023)
DOI: 10.1021/jacs.2c11431