XYZ files of geometry optimized structures of TTM-TTM by DFT

XYZ files of calculated geometry optimized structures of TTM-TTM by DFT methods ((U)B3LYP-D3/def-SVP). For unconstrained (uncon) geometry optimizations the initial structures were extracted from a single crystal structure. For the constrained geometry opimizations (XCH23065 and XCH23116) only the positions of the hydrogen atoms were optimized within the crystal structure.通过密度泛函理论（Density Functional Theory, DFT）方法（(U)B3LYP-D3/def-SVP）计算得到的TTM-TTM几何优化结构的XYZ文件。 对于无约束（uncon）几何优化任务，初始结构均提取自单一晶体结构。 针对有约束（XCH23065与XCH23116）的几何优化任务，仅对晶体结构内的氢原子位置进行了优化。