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The Harvard organic photovoltaic dataset.

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.

SUBMITTER: Lopez SA

PROVIDER: S-EPMC5037972 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature

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The Harvard organic photovoltaic dataset.

Lopez Steven A SA Pyzer-Knapp Edward O EO Simm Gregor N GN Lutzow Trevor T Li Kewei K Seress Laszlo R LR Hachmann Johannes J Aspuru-Guzik Alán A

Scientific data 20160927

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 ...[more]

PMID: 27676312

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