Molecular geometries of OLED emitters
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https://zenodo.org/record/10721176
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资源简介：
This dataset contains the ground-state equilibrium geometries of a series of OLED emitters synthesized by Dr Marcin Lindner and co-workers.
The conformational preference of the compounds under study was investigated via geometry optimizations at the B3LYP-D3BJ/def2-SVP level of theory. The equilibrium geometries optimized at this level can be found in the directory "B3LYPD3_def2SVP_geometries".
The vertical excitation spectra were calculated at equilibrium geometries optimized at the the SOS-MP2/cc-pVDZ level. These geometries are found in the directory "SOSMP2_ccpVDZ_geometries".
All molecular geometries are formatted standard XYZ files. The nuclear coordinates are given in units of angstrom.
创建时间：
2024-02-28
