%0 Generic
%A Sinha, Vivek
%A Kalikadien, Adarsh
%A Pidko, Evgeny
%D 2021
%T Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold
%U https://data.4tu.nl/articles/dataset/Data_underlying_the_publication_ChemSpaX_Exploration_of_Chemical_Space_by_Automated_Functionalization_of_Molecular_Scaffold/14766345/2
%R 10.4121/14766345.v2
%K catalysis
%K data-driven chemistry
%K chemical space
%K open-source
%K transition metal complexes
%X 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.
%I 4TU.ResearchData