iMolS (internet Molecular databaSe)是一个开放的分子计算性质数据库，旨在为每个研究者提供一个能方便获取到已知分子的基础计算化学数据的平台。
由于近年来计算化学的重要性广为人知，许多研究者为了得到一些十分基础的数据而开始学习使用计算化学工具。这一方面带来了学习成本，另一方面也使得计算结果的可靠性难以得到保证。此外，一些热门分子的基本性质经常被不同研究者反复计算。通过建立这类基础数据的共享数据库，可以节约研究者的时间，使得每个人都能轻松得到高质量的计算结果。
iMolS目前包括了几何结构、前线轨道、静电势、一些重要的原子电荷、Fukui函数的信息，并支持原始文件的下载。我们鼓励用户上传自己的计算数据；这些数据将 在我们审核后被更新到数据库中。
iMolS (internet Molecular databaSe) is an internet-based open database for molecular properties, aiming at providing a general platform for all researchers to obtain fundamental geometrical and electronic structure data for known molecules with reliable quality.
The growth of the importance of computed properties in chemistry research leads growing number of researchers to run calculations for basic properties (geometry, orbitals, etc.) for small molecules. While these results contribute to some basic understanding to many facts, this trend pushes many experimentalists to study computational tools without systematic training, resulting in both difficulties in their learning and challenges in the reliability of the results. Furthermore, same calculations for some hot molecules were often repeated many times by different researchers. By sharing reliable results on iMolS, we expect that the above problems could be solved.
At present, iMolS includes geometry, frontier orbital, various atomic charges, ESP and Fukui function for a keeping-growing collection of molecules. All the output files for calculation is downloadable. Users are encouraged to contribute their own computational results of adequate quality. These results will be checked by iMolS Official, and updated to the database.