期刊
SCIENTIFIC DATA
卷 3, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/sdata.2016.86
关键词
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资金
- Department of Energy [DE-SC0008733]
- ORISE EERE Postdoctoral Fellowship
- Harvard College Research Project
- Harvard University Center for the Environment
- FAS Research Computing
- U.S. Department of Energy (DOE) [DE-SC0008733] Funding Source: U.S. Department of Energy (DOE)
The Harvard Organic Photovoltaic Dataset (HOPV15) presented in this work is 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.
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