The Harvard organic photovoltaic dataset
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Author
Pyzer-Knapp, Edward O.
Simm, Gregor N.
Lutzow, Trevor
Li, Kewei
Seress, Laszlo R.
Hachmann, Johannes
Published Version
https://doi.org/10.1038/sdata.2016.86Metadata
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Lopez, Steven A., Edward O. Pyzer-Knapp, Gregor N. Simm, Trevor Lutzow, Kewei Li, Laszlo R. Seress, Johannes Hachmann, and Alán Aspuru-Guzik. 2016. “The Harvard organic photovoltaic dataset.” Scientific Data 3 (1): 160086. doi:10.1038/sdata.2016.86. http://dx.doi.org/10.1038/sdata.2016.86.Abstract
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.Other Sources
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5037972/pdf/Terms of Use
This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAACitable link to this page
http://nrs.harvard.edu/urn-3:HUL.InstRepos:29408375
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