Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets


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  <dc:creator>Veit, Max</dc:creator>
  <dc:creator>Wilkins, David M.</dc:creator>
  <dc:creator>Yang, Yang</dc:creator>
  <dc:creator>DiStasio Jr., Robert A.</dc:creator>
  <dc:creator>Ceriotti, Michele</dc:creator>
  <dc:date>2020-06-10</dc:date>
  <dc:description>Molecular dipole moments of the QM7b dataset, a random sample of 21'000 molecules from the QM9 dataset, and the MuML showcase set (including the four challenge series) described in the linked publication.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2020.56</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:2k-3h</dc:identifier>
  <dc:identifier>mcid:2020.56</dc:identifier>
  <dc:identifier>oai:materialscloud.org:406</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Molecular dipole</dc:subject>
  <dc:subject>DFT</dc:subject>
  <dc:subject>CCSD</dc:subject>
  <dc:subject>MARVEL/DD1</dc:subject>
  <dc:subject>ERC</dc:subject>
  <dc:title>Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>