Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Yang, Yang</dc:creator>
  <dc:creator>Lao, Ka Un</dc:creator>
  <dc:creator>Wilkins, David M.</dc:creator>
  <dc:creator>Grisafi, Andrea</dc:creator>
  <dc:creator>Ceriotti, Michele</dc:creator>
  <dc:creator>DiStasio Jr., Robert A.</dc:creator>
  <dc:date>2019-08-13</dc:date>
  <dc:description>Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory (B3LYP/d-aug-cc-pVDZ, SCAN0/d-aug-cc-pVDZ, and B3LYP/d-aug-cc-pVTZ) for the 7,211 molecules in the QM7b database and the 52 molecules in the AlphaML showcase database.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2019.0002/v3</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:2019.0002/v3</dc:identifier>
  <dc:identifier>mcid:2019.0002/v3</dc:identifier>
  <dc:identifier>oai:materialscloud.org:85</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>dipole polarizability</dc:subject>
  <dc:subject>linear response coupled cluster</dc:subject>
  <dc:subject>density functional theory</dc:subject>
  <dc:title>Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>