Mulliken charges (MBS-Mulliken), iterative Hirshfeld, and iterative CM5 methods. ML predicted Hirshfeld charges were calculated by the qmdesc ML package and NMR chemical shifts were predicted using both qmdesc and CASCADE models. Additionally, semi-empirical xTB Mulliken and CM5 charges were also computed. For species with multiple conformers, the atomic charges and chemical shifts were Boltzmann-averaged using the computed Gibbs free energy values.