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，已在电子结构方法（electronic structure methods）的开发及其应用中展现出极高的实用价值，其应用场景涵盖热化学（thermochemistry）1–3以及非共价相互作用（non-covalent interactions）4,5等领域。据我们所知，有机光伏（organic photovoltaics）领域，尤其是涉及高通量虚拟筛选（high-throughput virtual screening）的分支方向，目前仍缺乏类似的标准化数据集集合。鉴于理论预测与实验观测得到的物性之间的关联往往并非简单直接，公开一组定义明确的分子的可直接对比数据，将成为推动该领域发展的重要助力。本工作提出的哈佛有机光伏数据集（Harvard Organic Photovoltaic Dataset, HOPV15），整合了来自公开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（quantum-chemical calculations）结果；其中每种构型均采用多种密度泛函（density functional）与基组（basis set）完成量子化学计算并得到对应结果。我们预期，该数据集既可通过构建校准方案，实现电子结构计算与实验观测结果的关联，也可用于开发新型半经验方法（semi-empirical methods），同时还能为当前及未来有机电子领域的模型化学方法提供基准测试支持。

搜集汇总

背景与挑战

背景概述

HOPV15数据集是一个有机光伏材料的集合，包含实验数据和量子化学计算结果，旨在促进有机电子学领域的研究和方法开发。