All computational results were obtained using the ARCHIE-WeSt High-Performance Computer based at the University of Strathclyde. Density Functional Theory (DFT) calculations were performed using the Amsterdam Modelling Suite (AMS 2020.1) package. In this work, several classes of exchangecorrelation (x-c) functionals were employed, which include: (i) generalized gradient approximation (GGA); (ii) hybrid; (iii) and range-separated hybrid functionals. GGA functionals considered were: (i)