XYZ files of geometry optimized structures of TTM-TTM by DFT
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/10956873
下载链接
链接失效反馈官方服务：
资源简介：
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.
创建时间：
2024-04-11
