All the DFT and CCSD(T) calculations used in this manuscript were performed using the Gaussian 16.3 Software , using the High-Performance Computing (HPC) facility of the University of Innsbruck. A combination of a genetic algorithm and the Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm was used for all the non-linear least squares optimizations, using Julia programming language-based scripts.