[Pd(MeCN) 4 ] 2+ complex solvated in clusters of 60 MeCN molecules The initial structure for the subset was generated with the Quantum Cluster Growth (QCG) method (as implemented in xTB (version 6.5.0) and the lowest energy conformer was selected with CREST.. Then, the conformational space was explored via metadynamics simulations with xTB. Three simulations of 25 ps each were run in the NVT ensemble at 600 K, using the Cartesian root-mean-square-deviation (RMSD), with respect to a list of reference structures updated every 2 ps, as a collective variable. During the simulations, a flatbottom spherical bias potential was applied to keep the cluster at the experimental density of liquid acetonitrile at room temperature. 100 For each of the three trajectories, the first 600 fs were excluded and the remaining frames were merged in a single trajectory. From this, frames have been extracted every 240 fs resulting in 305 structures.