Methodological Approach Based on Structural Parameters, Vibrational Frequencies, and MMFF94 Bond Charge Increments for Platinum-Based Compounds.

In this work, we performed a comprehensive benchmark study for the ground state of five small- and medium-sized platinum derivatives, PtH, PtCl, [PtCl], [Pt(NH)], and -[Pt(NH)Cl], in the gas phase and two cisplatin polymorphs in the solid phase. The benchmark encompassed 16 density functionals, including nonhybrids, hybrids, and double hybrids. Furthermore, Hartree-Fock (HF) and Post-HF by Møller-Plesset MP2 methods were also tested.