Optimized geometries for selected ions of ionic liquids and small molecules

The geometries of these selected chemical entities were optimized at the ab initio or semiempirical levels of theory. They can be conveniently used to create more complicated systems through combining species like the free PACKMOL software offers.

针对本次筛选得到的化学实体（chemical entities），已在从头算（ab initio）或半经验理论方法级别下完成其分子几何构型的优化。该批优化后的化学实体可通过组合免费PACKMOL软件所提供的物种等途径，便捷地构建更为复杂的分子系统。