Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface:...

This dataset houses Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface: A combined MD-DFTB/DFT strategy. The dataset shares the DFT-level computational...本数据集收录以下研究的复现数据：《鸟嘌呤在缺氧TiO₂表面的吸附：一种分子动力学（Molecular Dynamics, MD）-密度泛函紧束缚（Density Functional Tight Binding, DFTB）/密度泛函理论（Density Functional Theory, DFT）联合计算策略》。本数据集共享DFT级别的计算相关内容。