New global minimum conformers for the Pt 19 and Pt 20 clusters: low symmetric species featuring different active sites.
José Manuel Guevara-VelaMiguel GallegosTomás Rocha-RinzaÁlvaro Muñoz-CastroPeter L Rodríguez KesslerÁngel Martín Pendás
Published in: Journal of molecular modeling (2024)
B97x) functionals. Def2-TZVP and Def2-QZVP as well as members of the cc-pwCVXZ-PP family to check basis set convergence were used. QTAIM calculations were performed using the AIMAll suite. Structures were visualized with the AVOGADRO code.