The aim of this review dedicated to molecular coordination chemistry and DFT-based methods are to describe succinctly DFT, TD-DFT and linear-response theories and to discuss the approximate exchange–correlation functionals currently used in coordination chemistry in the first part of the section dedicated to methodologies. The second part of this section is devoted to methods in developments with potential for solving important issues in coordination chemistry, both for electronic ground and excited states properties. This section is completed by a concise review of the analysis tools developed within the context of DFT-based methods. The last section concludes this survey by describing up-to-date inspiring applications related to electronic ground state and electronic excited state properties, respectively.