Sirvi märksõna järgi "COSMO-RS"

1.-3. nimetus 3-st

    • The Impact of Perfluoroalkyl Groups on Phosphane Basicity 

      Pikma, Marta-Lisette; Trummal, Aleksander; Leito, Ivo; Kütt, Agnes (University of Tartu Institute of Chemistry, 2025)
      The dataset for the article "The Impact of Perfluoroalkyl Groups on Phosphane Basicity" includes optimized geometries of the studied compounds, calculation output files, and an Excel file containing the calculated properties.

    • 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, ...