Electronic structure of aquo and BTP complexes of Ln (Ce-Lu), Am and Cm

Data describing the electronic structure of a series of chemical complexes of the lanthanide elements, where the lanthanide is complexed by either water or the BTP ligand. Electronic structures are evaluated using the BHLYP/def(2)-SVP and BHLYP-def(2)-TZVP model chemistries. Data is the .wfn file format, suitable for reading by, e.g. the AIMAll and Multiwfn codes. The data files are embargoed until 14/10/2016.本数据集描述了一系列镧系元素配合物的电子结构，其中镧系元素分别与水或BTP配体形成配位复合物。电子结构采用BHLYP/def(2)-SVP与BHLYP-def(2)-TZVP两种模型化学方法进行计算表征。数据集采用.wfn文件格式，可通过AIMAll、Multiwfn等程序读取。本数据集的公开访问权限将受限至2016年10月14日。