Malloum Alhadji, Conradie Jeanet
Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein 9300, South Africa.
Department of Physics, Faculty of Science, University of Maroua, PO BOX 46, Maroua, Cameroon.
Data Brief. 2022 Mar 7;42:108024. doi: 10.1016/j.dib.2022.108024. eCollection 2022 Jun.
Theoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters. The structures have been generated using ABCluster and further optimized at the MP2/aug-cc-pVDZ level of theory. The final structures have been optimized at two different levels of theory: PW6B95D3/aug-cc-pVDZ and B97XD/aug-cc-pVDZ. The Cartesian coordinates of the structures optimized at the MP2/aug-cc-pVDZ level of theory are also reported. The relative energies of the structures can be used to locate the most favorable structures of the DMSO clusters. The Cartesian coordinates of the structures can be used for further investigations on DMSO clusters. In addition, we report the data related to the quantum theory of atoms in molecule (QTAIM) analysis of the investigated clusters. The QTAIM data reported in this work can be used to understand and determine the nature of non-covalent interactions in DMSO clusters. For further reading and discussion on the data reported here, please report to the original manuscript Malloum and Conradie (2022) [1].
对二甲基亚砜（DMSO）液体的理论理解取决于对DMSO团簇的理解。在这项工作中，我们给出了DMSO团簇的结构和能量。这些结构是使用ABCluster生成的，并在MP2/aug-cc-pVDZ理论水平上进一步优化。最终结构在两个不同的理论水平上进行了优化：PW6B95D3/aug-cc-pVDZ和B97XD/aug-cc-pVDZ。还报告了在MP2/aug-cc-pVDZ理论水平上优化的结构的笛卡尔坐标。这些结构的相对能量可用于确定DMSO团簇最有利的结构。这些结构的笛卡尔坐标可用于对DMSO团簇的进一步研究。此外，我们报告了与所研究团簇的分子中原子量子理论（QTAIM）分析相关的数据。这项工作中报告的QTAIM数据可用于理解和确定DMSO团簇中非共价相互作用的性质。有关此处报告数据的进一步阅读和讨论，请参考原始手稿Malloum和Conradie（2022）[1]。
