Data for: QM/MM study of the reactivity of zeolite bound methoxy and carbene groups

This data object contains raw energies from which the the interaction energy of methoxy and carbene groups with a H-ZSM-5 zeolite framework have been calculated. The models from which the data has been obtained include molecular moieties as well as zeolite framework species, with and without framework bonded moieties.

本数据集包含原始能量数据，基于此类数据可计算得到甲氧基（methoxy）与卡宾（carbene）基团和H-ZSM-5分子筛骨架（H-ZSM-5 zeolite framework）之间的相互作用能。获取该数据所采用的模型涵盖分子基团与分子筛骨架物种，包含与骨架键合的基团体系以及未与骨架键合的基团体系。