Calculated structures and energies of molecular crystals using dispersion corrected density functionals

Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures. The calculations utilise the vdW-DF, vdW-DF2 and XDM functionals with both small and large basis sets.

本数据集涵盖用于SIESTA与Quantum ESPRESSO计算的输入文件、输出文件及赝势（pseudopotential）文件，相关计算针对三类体系开展以获取其结构与能量参数：S22分子复合物参考集、C21与C19RT分子晶体参考集，以及带有实验测定晶体结构的单糖。本次计算采用了范德华密度泛函（vdW-DF）、范德华密度泛函2（vdW-DF2）与XDM泛函，并分别搭配小基组与大基组两套基组进行计算。