The Harvard Organic Photovoltaics 2015 (HOPV) dataset: An experiment-theory calibration resource.

Standard data sets used for the calibration of computational results have been extremely useful for the development of electronic structure methods and their application to areas such as thermochemistry1–3 as well as non-covalent interactions4,5. To our knowledge, the field of organic photovoltaics, specifically as it pertains to high-throughput virtual screening, lacks a similar collection of data. Since the relationship between theoretically predicted and experimentally observed properties is often non-trivial, the dissemination of directly comparable data for a well-defined set of molecules can be a great asset to accelerate advances in this field.

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 geometries, 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 in the domain of organic electronics.