Datasets and input for "<b>Impact of octahedral aluminium sites on guest molecule adsorption in zeolites: A computational study of 5-fluorouracil in zeolite FAU</b>"

Sample input files and datasets connected to the study <b>"</b><b>Impact of octahedral aluminium sites on guest molecule adsorption in zeolites: A computational study of 5-fluorouracil in zeolite FAU</b><b>"</b> (<i>to be submitted to ChemRiv</i>).The following files are included:<b>Sample_inputs.zip:</b> Sample inputs of CP2K calculations<b>Optimised_structures.zip:</b><b> </b>Optimised structures obtained from DFT optimisations <b>Vibrational_calculations.zip:</b><b> </b>Results of vibrational calculations<b>AIMD_trajectories_FAU_fwAloct_models.zip</b><b>:</b> Trajectories (in PDB format) obtained in AIMD simulations of FAU_fwAloct models in the absence and presence of additional H₂O molecules<b>AIMD_trajectories_FAU_fwAloct_and_5-FU.zip:</b> Trajectories (in PDB format) obtained in AIMD simulations of FAU_fwAloct models with Al-coordinated 5-FU in the absence and presence of additional H₂O molecules本数据集关联于拟投稿至《ChemRiv》的研究论文《八面体铝位点对沸石中客体分子吸附的影响：FAU沸石中5-氟尿嘧啶的计算研究》。本次数据集包含以下文件：Sample_inputs.zip：CP2K计算所用的样本输入文件；Optimised_structures.zip：经密度泛函理论（DFT）优化得到的优化后结构文件；Vibrational_calculations.zip：振动频率计算结果文件；AIMD_trajectories_FAU_fwAloct_models.zip：FAU_fwAloct模型在有无额外水分子条件下的从头算分子动力学（AIMD）模拟轨迹文件（格式为PDB）；AIMD_trajectories_FAU_fwAloct_and_5-FU.zip：搭载铝配位5-FU的FAU_fwAloct模型在有无额外水分子条件下的从头算分子动力学模拟轨迹文件（格式为PDB）。