Assessment of DFT methods for geometry optimization of platinum-containing complexes
In a new publication, the team of Louise Debefve and Chris Pollock (both at the PIPOXS beamline at CHEXS) have evaluated 80 different DFT methods to reproduce the experimental geometries of Pt complexes, using a diverse training set of 14 platinum-containing species with varying sizes, oxidation states, and number and type of ligands.