Evaluation of the ligand-metal interaction in organogold(III)-pyridines complexes: dataset of the theoretical part of the project

All output files which constitute the theoretical part of the work: Bond dissociation energies to probe ligand effects on organogold(III)-pyridines complexes: methodological development, π-backdonation investigation and application in catalysis, published in Inorg. Chem. 2023, 62, 33, 13304–13314. All the calculations were performed on the Mesu Supercomputer at Sorbonne Université (https://sacado.sorbonne-universite.fr/mesu-platform/) Details of the dataset are given in the README file.