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Title: The Harvard organic photovoltaic dataset

Presented in this work is the Harvard Organic Photovoltaic Dataset (HOPV15), a collation of experimental photovoltaic data from the literature, and corresponding quantum-chemical calculations performed over a range of conformers, each with quantum chemical results using a variety of density functionals and basis sets. It is anticipated that this dataset will be of use in both relating electronic structure calculations to experimental observations through the generation of calibration schemes, as well as for the creation of new semi-empirical methods and the benchmarking of current and future model chemistries for organic electronic applications.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ; ORCiD logo [1] ;  [2] ;  [1]
  1. Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry and Chemical Biology
  2. Univ. at Buffalo, NY (United States). Dept. of Chemical and Biological Engineering and Computational, Data-Enabled Science and Engineering Graduate Program and New York State Center of Excellence in Materials Informatics
Publication Date:
Grant/Contract Number:
SC0008733
Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 3; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Research Org:
Harvard Univ., Boston, MA (United States); Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 14 SOLAR ENERGY; electronic structure; energy; solar cells
OSTI Identifier:
1438052