Abstract
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders Öpt" and the Single-point energy calculations can be found in the folders "SP". All calculations were performed in Turbomole in Chemshell. The optimized geometries are named geom_opt.xyz. The single-point energies can be found in the out-files. (2023-08-01)
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