Development of diagnostic tools and analysis of the density functional theory zoo.
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The main goal of this dissertation is to give an overview of existing and new databases for density functional theory (DFT). It describes the procedures used to introduce A Collection of Chemistry DataBases (ACCDB) and its reduction to a smaller and statistically significant database called A Small(er) Collection of DataBase (ASCDB). Also, it presents an application of such databases in chemical education through the introduction of a notebook of twelve exercises that can easily complement a computational chemistry class. In addition, a new database of molecules having carbon-carbon long bonds (CLB18) is presented. Last, the databases are used in the selection of a suitable exchange-correlation functional approximation utilized to shed light on the mechanism of uncaging of 4-methoxy-5,7-dinitroindolinyl glutamate (MDNI-Glu) and its closely-related analogues.