Quantum Chemical Calculations for Over 200,000 Organic Radical Species and 40,000 Associated Closed-Shell Molecules: Article No. 244

Peter St. John, Yanfei Guan, Yeonjoon Kim, Brian Etz, Seonah Kim, Robert Paton

Research output: Contribution to journalArticlepeer-review

45 Scopus Citations

Abstract

The stabilities of radicals play a central role in determining the thermodynamics and kinetics of many reactions in organic chemistry. In this data descriptor, we provide consistent and validated quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules containing C, H, N and O atoms. These data consist of optimized 3D geometries, enthalpies, Gibbs free energy, vibrational frequencies, Mulliken charges and spin densities calculated at the M06-2X/def2-TZVP level of theory, which was previously found to have a favorable trade-off between experimental accuracy and computational efficiency. We expect this data to be useful in the further development of machine learning techniques to predict reaction pathways, bond strengths, and other phenomena closely related to organic radical chemistry.
Original languageAmerican English
Number of pages6
JournalScientific Data
Volume7
DOIs
StatePublished - 2020

NREL Publication Number

  • NREL/JA-2700-76873

Keywords

  • cheminformatics
  • computational chemistry
  • machine learning
  • quantum chemistry
  • thermodynamics

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