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        <r:String xml:lang="sv">Elektronegativitet för atomer i molekyler</r:String>
        <r:String xml:lang="en">Electronegativity of atoms in molecules</r:String>
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          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
          <r:String xml:lang="en">Chalmers University of Technology</r:String>
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          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
          <r:String xml:lang="en">Chalmers University of Technology</r:String>
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        <r:SimpleDate>2021-10-20</r:SimpleDate>
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      <r:Content xml:lang="sv">Målet med denna studie är att undersöka elektronegativitet och laddning av atomer inuti molekyler. Dessa egenskaper har beräknats genom topologisk analys av den tredimensionella representationen av elektronernas energitäthet. Denna samling data innefattar kartesiska koordinater från molekylära beräkningar utförda med ADF och vågfunktioner av kvalitén LC-BLYP/ATZ2P. En fullständig upplaga av beräkningsresultatsfiler är bifogat för ett exempel, ammonia, NH3. NH3-exemplet innehåller även filer (av typen .cube) som använts för den topologiska analysen.</r:Content>
      <r:Content xml:lang="en">The purpose of this study is to investigate electronegativity and charges of atoms in molecules. These properties have been obtained from topological analyses of the real space representation of the electron energy density. This dataset includes cartesian coordinates as output from  molecular calculations done using ADF, at the LC-BLYP/ATZ2P level of theory. A complete set of outputs files is provided for one example molecule, ammonia, NH3. The NH3 example set also contains files (of the type .cube) used for the topological analysis.</r:Content>
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        <r:Subject xml:lang="sv" controlledVocabularyID="10407" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Teoretisk kemi</r:Subject>
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