cff-version: 1.2.0
abstract: "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."
authors:
  - family-names: Sinha
    given-names: Vivek
  - family-names: Kalikadien
    given-names: Adarsh
  - family-names: Pidko
    given-names: Evgeny
    orcid: "https://orcid.org/0000-0001-9242-9901"
title: "Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold"
keywords:
version: 3
identifiers:
  - type: doi
    value: 10.4121/14766345.v3
license: CC0
date-released: 2021-12-01