Locking of CO2 in a Bio-inspired Porous-Organic-Polymeric Prison: Impact of Aliphatic Odd-Even Linker Combination

This folder /DFT_optimized_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Locking of CO2 in a Bio-inspired Porous-Organic-Polymeric Prison: Impact of Aliphatic Odd-Even Linker Combination" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...本/DFT_optimized_structures/文件夹包含了配合论文《Locking of CO2 in a Bio-inspired Porous-Organic-Polymeric Prison: Impact of Aliphatic Odd-Even Linker Combination》发布的密度泛函理论（DFT）优化几何结构，文件格式为.xyz，同时附带气相能量E。若存在多种构象，则一律按照吉布斯自由能由低到高的升序进行命名，命名依次为c1（有时可省略）、c2、c3……