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

doi: 10.4121/14766345.v3
The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/14766345
Datacite citation style:
Sinha, Vivek; Kalikadien, Adarsh; Pidko, Evgeny (2021): Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold. Version 3. 4TU.ResearchData. dataset. https://doi.org/10.4121/14766345.v3
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Dataset
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version 3 - 2021-12-01 (latest)
version 2 - 2021-10-04 version 1 - 2021-06-14
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.
history
  • 2021-06-14 first online
  • 2021-12-01 published, posted
publisher
4TU.ResearchData
organizations
TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering

DATA

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