XYZ files of geometry optimized structures of paracyclophane-based TTM (di)radicals and corresponding TD-DFT

XYZ coordinates and absolute energies of calculated geometry optimized structures of open-shell singlet and triplet configurations of pseudo-para- and pseudo-ortho-[2.2]paracyclophane-bridged TTM-diradicals by DFT methods (UB3LYP-D3/def-TZVP) TDDFT results of open-shell singlet and triplet configurations of pseudo-para- and pseudo-ortho-[2.2]paracyclophane-bridged TTM-diradicals calculated at the UB3LYP-D3/SVPD level of theory本数据集包含两部分内容：其一为以密度泛函理论（DFT, Density Functional Theory）方法（UB3LYP-D3/def-TZVP计算级别），对伪对位和伪邻位[2.2]对环芳烷桥联TTM双自由基的开壳层单重态与三重态构型完成几何优化后得到的结构的XYZ坐标与绝对能量；其二为以UB3LYP-D3/SVPD理论级别，对上述体系的开壳层单重态与三重态构型计算得到的含时密度泛函理论（TDDFT, Time-Dependent Density Functional Theory）结果。