Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 41

Although the application of DFT methods has greatly flourished computational organic and organometallic chemistry, there are still a series of shortcomings and challenges in this field, including the accuracy of DFT methods, exact solvation effect, evaluation of entropy effect, the computation of excited state and high spin state, speculation on the reaction mechanism, mechanism study in biological system, etc.