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Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set.

Christian HölzerIgor GordiyStefan GrimmeMarkus Bursch
Published in: J. Chem. Inf. Model. (2024)
Keyphrases
  • data sets
  • frequency domain
  • discrete fourier transform
  • real world
  • fourier transform
  • learning algorithm
  • case study
  • training data
  • machine learning algorithms
  • structural properties