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Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

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posted on 2021-12-01, 12:18 authored by Vivek SinhaVivek Sinha, Adarsh KalikadienAdarsh Kalikadien, Evgeny PidkoEvgeny Pidko
We have developed a novel Python based automated program - ChemSpaX - to explore the chemical space of molecules, especially transition metal complexes. ChemSpaX, in conjunction with density functional, and density functional tight-binding theory was applied to explore the local chemical space of Ru- and Mn- based pincer complexes, Cobalt porphyrin complex, and a M2L4 type molecular cage. The resulting geometric, thermodynamic, and electronic parameters have been reported in this dataset.





TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering