Published November 29, 2023 | Version DTF_dataset
Dataset Open

kefisher98/IP_EA_deltaSCF: Ionization Potential, Electron Affinity, and Delta SCF for Small Organic Molecules

Authors/Creators

  • 1. ROR icon Massachusetts Institute of Technology

Description

Ionization potential, electron affinity, and delta SCF for small organic molecules selected from the ANI-1 data set. Properties are calculated with 24 different density functional approximations as well as CCSD(T).

Files

kefisher98/IP_EA_deltaSCF-DTF_dataset.zip

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Additional details

Related works

Is supplement to
Dataset: https://github.com/kefisher98/IP_EA_deltaSCF/tree/DTF_dataset (URL)

References

  • C. Duan, S. Chen, M. G. Taylor, F. Liu, and H. J. Kulik, "Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles," Chem. Sci. 12, 13021–13036 (2021). http://dx.doi.org/10.1039/D1SC03701C
  • C. Duan, F. Liu, A. Nandy, and H. J. Kulik, "Data-driven approaches can overcome the cost–accuracy trade-off in multireference diagnostics," Journal of Chemical Theory and Computation 16, 4373–4387 (2020). http://dx.doi.org/10.1021/acs.jctc.0c00358
  • J. Smith, O. Isayev, and A. Roitberg, "A data set of 20 million calculated off-equilibrium conformations for organic molecules," Scientific Data 4 (2017). http://dx.doi.org/10.1038/sdata.2017.193