Assessment of Various Density Functional Theory Methods for Finding Accurate Structures of Actinide Complexes.

ABSTRACT: Density functional theory (DFT) is a widely used computational method for predicting the physical and chemical properties of metals and organometals. As the number of electrons and orbitals in an atom increases, DFT calculations for actinide complexes become more demanding due to increased complexity. Moreover, reasonable levels of theory for calculating the structures of actinide complexes are not extensively studied. In this study, 38 calculations, based on various combinations, were performed on molecules containing two representative actinides to determine the optimal combination for predicting the geometries of actinide complexes. Among the 38 calculations, four optimal combinations were identified and compared with experimental data. The optimal combinations were applied to a more co

SUBMITTER: Kwon Y 

PROVIDER: S-EPMC8911565 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature