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_优化结构/文件夹包含了随论文"Locking of CO2 in a Bio-inspired Porous-Organic-Polymeric Prison: Impact of Aliphatic Odd-Even Linker Combination"一同发布的经密度泛函理论（Density Functional Theory, DFT）优化的几何结构文件，文件格式为.xyz，同时附带气相能量E。若存在构象体（conformers），则始终按照吉布斯自由能从低到高的升序顺序将其命名为c1（有时可省略）、c2、c3……