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

ABSTRACT: In this work, we performed a comprehensive benchmark study for the ground state of five small- and medium-sized platinum derivatives, PtH, PtCl, [PtCl₄]^2-, [Pt(NH₃)₄]²⁺, and cis-[Pt(NH₃)₂Cl₂], 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. Additionally, 11 basis sets were explored, comparing relativistic all-electron and RECP approaches. Our results indicate that the methodologies best suited for predicting structural parameters do not excel in predicting vibrational frequencies and vice v

SUBMITTER: Castaneda-Valencia G 

PROVIDER: S-EPMC11886664 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature