Browsing by Subject "COSMO-RS"

Now showing items 1-2 of 2

    • Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity 

      Kütt, Agnes (University of Tartu, 2023)
      The dataset includes supporting information files for the article "Step-by-step replacement of cyano groups by tricyanovinyls – the influence on the acidity". The dataset contains results of optimization and frequency ...

    • Tris(benzophenoneimino)phosphane and related compounds 

      Pikma, Marta-Lisette; Lõkov, Märt; Tshepelevitsh, Sofja; Saame, Jaan; Haljasorg, Tõiv; Toom, Lauri; Selberg, Sigrid; Leito, Ivo; Kütt, Agnes (University of Tartu, Institute of Chemistry, Chair of Analytical Chemistry, 2023)
      The dataset includes files supporting the article named "Tris(benzophenoneimino)phosphane and related compounds". Monocrystal XRD data, calculated .cosmo files, calculated pKaH values for related and correlation compounds, ...