WCCR10

WCCR10数据集由苏黎世联邦理工学院创建，包含10个大型阳离子过渡金属配合物的配体解离能。这些数据用于评估近似交换-相关泛函的性能。数据集中的每个反应都经过精心挑选，以确保包含不同过渡金属和配体类型，避免相似配体解离反应的重复。所有分子都具有闭壳电子结构，且所有过渡金属配合物都带电，这是通过质谱法确定配体解离能的结果。该数据集的应用领域主要集中在计算化学，特别是用于评估和改进密度泛函理论中的泛函，以更准确地预测过渡金属化合物的化学性质。

The WCCR10 dataset was created by ETH Zurich. It contains ligand dissociation energies of 10 large cationic transition metal complexes. These data are used to evaluate the performance of approximate exchange-correlation functionals. Each reaction in the dataset is carefully selected to ensure coverage of diverse transition metals and ligand types, while avoiding repetitions of similar ligand dissociation reactions. All molecules possess closed-shell electronic structures, and all transition metal complexes are charged, which is consistent with the scenario where ligand dissociation energies are determined via mass spectrometry. The main application fields of this dataset focus on computational chemistry, particularly for evaluating and refining functionals in density functional theory (DFT) to more accurately predict the chemical properties of transition metal compounds.