Кратки изводи радова, књига радова - 58. Саветовање Српског хемијског друштва, 2022, p. 154
Belgrade : Serbian Chemical Society
Publishing date


We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes with two DFT methods (CP-DFT and LF-DFT) and compared the result with available experimental data. We have tested various DFT flavors in search of the best geometrical optimization conditions and the most accurate theoretical description of magnetic anisotropy.