Non-crystalline Zeolitic Imidazolate Frameworks Tethered with Ionic Liquids as Catalysts for CO2 Conversion into Cyclic Carbonates

This folder /final_logs/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Design of Non-crystalline Zeolitic Imidazolate Frameworks Tethered with Ionic Liquids as Highly Active and Stable Catalysts for Mild CO2 Conversion into Cyclic Carbonates" where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, .../final_logs/文件夹中存放有配套本论文的经密度泛函理论（Density Functional Theory，DFT）优化得到的几何结构，文件格式为.xyz，同时附带气相能量E。 该论文的标题为《接枝离子液体（Ionic Liquids）的非晶态沸石咪唑酯骨架（Non-crystalline Zeolitic Imidazolate Frameworks）作为高活性、高稳定性催化剂用于温和条件下CO₂转化为环状碳酸酯（Cyclic Carbonates）的设计》。 若存在构象异构体（conformers），其命名始终按照吉布斯自由能（Gibbs energy）由低到高的升序排列，依次为c1（有时会省略）、c2、c3……