(65) Comparative Study on Calculated Properties of Platinum-based Molecules
Date:
Contributors: Süß, D., Huber, S. E., & Mauracher, A.
Venue: Dynamics of Systems on the Nanoscale (DySoN 2018), Potsdam, Germany, October 8-12, 2018
Abstract: Platinum-based molecules are among the most leading substances administered in the course of anticancer chemotherapy [1]. For the numerical description of molecular processes involving these molecules (especially in the relevant biomolecular environment) a procedure which seems satisfying with respect to a suitable balance between computational efficiency and accuracy at the electronic structure level remains elusive. In this contribution we present key findings resulting from a comparison of various density functionals and ab-initio methods concerning their performance with respect to geometric and energetic properties of platinum-containing compounds. These properties include bond length, binding energy, electron affinity and heat of formation.
For validation purposes, our hitherto exploratory study is restricted to a set of molecules for which reasonably accurate experimental data exist. Our choice of density functionals is based on earlier comparative studies concerning relative accuracies of different functionals (see e.g. Refs [2,3]) and on the typical usage of some density functionals (like B3LYP [4]) lacking often in validation of their suitability for the specific system under investigations. Eventual shortcomings in the accuracy with respect to non-metal containing biomolecules are monitored by using an additional test set consisting of such compounds. Moreover, we vary the portion of Hartree-Fock exchange energy used in some of the considered hybrid density functionals in order to explore possible gains in accuracy for the specific systems under investigations here.
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