Dataset for "Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases"

  • Yang Yang (Creator)
  • Ka Un Lao (Creator)
  • David Wilkins (Creator)
  • Andrea Grisafi (Creator)
  • Robert A. DiStasio (Creator)
  • Michele Ceriotti (Creator)



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.

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Date made available2019
PublisherMaterials Cloud
Date of data production2019 -

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