Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights.

ABSTRACT: To better understand the thermochemical kinetics and mechanism of a specific chemical reaction, an accurate estimation of barrier heights (forward and reverse) and reaction energies is vital. Because of the large size of reactants and transition state structures involved in real-life mechanistic studies (e.g., enzymatically catalyzed reactions), density functional theory remains the workhorse for such calculations. In this paper, we have assessed the performance of 91 density functionals for modeling the reaction energies and barrier heights on a large and chemically diverse data set (BH9) composed of 449 organic chemistry reactions. We have shown that range-separated hybrid functionals perform better than the global hybrids for BH9 barrier heights and reaction energies. Except for the PBE

SUBMITTER: Santra G 

PROVIDER: S-EPMC9393870 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature