V30

V30数据集由格拉茨大学化学研究所的Johannes Hoja和A. Daniel Boese创建，包含30个小型分子二聚体的数据，涵盖了从纯范德华分散作用到含氢键系统的广泛相互作用。数据集的创建旨在通过量子化学的黄金标准CCSD(T)方法，结合振动微扰理论，精确描述分子间振动频率，从而解决确定熵和自由能的关键问题。V30数据集不仅对研究溶剂化效应有重要意义，还能为分子晶体的太赫兹光谱模型提供关键信息，帮助区分不同多形体的非破坏性方式，对制药工业和安全筛查中的爆炸物及药物检测具有重要应用价值。

The V30 dataset was created by Johannes Hoja and A. Daniel Boese from the Institute of Chemistry at the University of Graz. It contains data for 30 small molecular dimers, covering a wide range of intermolecular interactions spanning from pure van der Waals dispersion forces to hydrogen-bond-containing systems. The dataset was developed to accurately describe intermolecular vibrational frequencies via the gold standard quantum chemistry method CCSD(T) combined with vibrational perturbation theory, thereby addressing the critical challenge of determining entropy and free energy. The V30 dataset is not only of great significance for research on solvation effects, but also provides critical information for terahertz spectroscopy models of molecular crystals, enabling non-destructive differentiation between different polymorphs, and holds important application value for explosives and drug detection in the pharmaceutical industry and security screening.