A Statistically Supported Antioxidant Activity DFT Benchmark-The Effects of Hartree-Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake.

ABSTRACT: Polyphenolic compounds are now widely studied using computational chemistry approaches, the most popular of which is Density Functional Theory. To ease this process, it is critical to identify the optimal level of theory in terms of both accuracy and resource usage-a challenge we tackle in this study. Eleven DFT functionals with varied Hartree-Fock exchange values, both global and range-separated hybrids, were combined with 14 differently augmented basis sets to calculate the reactivity indices of caffeic acid, a phenolic acid representative, and compare them to experimental data or a high-level of theory outcome. Aside from the main course, a validation of the widely used Janak's theorem in the establishment of vertical ionization potential and vertical electron affinity was evaluated. To

SUBMITTER: Spiegel M 

PROVIDER: S-EPMC8398206 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature