XYZ files of geometry optimized structures of TTM-TTM by DFT
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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.
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Zenodo创建时间：
2024-04-11
