HOPV15 Dataset

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.用于计算结果校准的标准数据集，在电子结构方法的开发及其在热化学1-3、非共价相互作用4,5等领域的应用中发挥了极为重要的作用。据我们所知，有机光伏领域，尤其是涉及高通量虚拟筛选的方向，尚缺乏类似的标准化数据集。由于理论预测与实验观测的物性之间的关联往往并非简单直观，因此发布一组定义明确的分子的可直接比对数据，将成为加速该领域发展的宝贵资源。本工作提出的哈佛有机光伏数据集（Harvard Organic Photovoltaic Dataset, HOPV15），汇编了来自文献的实验光伏数据，以及针对一系列分子构型开展的对应量子化学计算结果；其中每种构型均采用多种密度泛函与基组完成了量子化学计算并得到结果。我们预计，该数据集将具备两方面的应用价值：一是通过构建校准方案，将电子结构计算与实验观测结果关联起来；二是用于开发新型半经验方法，以及对当前及未来有机电子学领域的模型化学方法开展基准测试。