The reference data for force field training (Xi,QM) are collected from the following three sources, a) previously published QM results , b) experimental data , and c) Density Functional Theory (DFT) simulations performed in this work. We performed periodic and molecular DFT simulations to calculate energies, atomic charges, and geometric parameters, including Equation of States (EOS), Heats of Formation (∆Hf), and pair potentials. Molecular DFT (pair potentials, bond scans, and angle scans) simulations were performed using the Amsterdam Density Function (ADF) code within the Amsterdam Modelling Suite (AMS) . We performed spinpolarized calculations with generalized gradient approximation (GGA) based Perdew-Burke-Ernzerhof (PBE) exchange correlation functionals in combination with the TZP base set (triple Z with 2 polarization function) .