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            <r:String xml:lang="sv">Simuleringar av HCN polymerisation</r:String>
            <r:String xml:lang="en">Simulations of the beginnings of HCN polymerization</r:String>
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        <r:String xml:lang="sv">Data for "A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers"</r:String>
        <r:String xml:lang="en">Data for: "A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers"</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:Content xml:lang="sv">Den här studien beskriver en del av den fria energilandskapet för molekyler och polymerer baserade på vätecyanid (HCN). Datan består av resultatfiler från kvantkemiska beräkningar och indatafiler som är tillräckliga för att kunna reproducera studien.
 
Programmet CREST version 2.11 användes för att generera polymerkonformationer. Gaussian16 användes för optimering av molekylära geometrier. VASP version 5.4.4 användes för beräkningar av periodiska (2 och 3-dimnesionella) systems.
 
SCRIPT 
Mappen innehåller skript som användes för att automatisera beräkningarna.

 VASP_calc_thermodynamics_project 
Mappen innehåller resultat från VASP-beräkningar på utsträckta HCN-baserade polymerer.

verification_gasphase 
Mappen innehåller CREST och Gaussian16-beräkningar av HCN-baserade molekyler och polymerer i vakuum. Varje undermapp är namngiven efter strukturnummeringen som används i forskningsartikeln.

verification_water 
Mappen innehåller CREST och Gaussian16-beräkningar av HCN-baserade molekyler och polymerer som inkluderar en implicit berskrivning av vattenlösning. Varje undermapp är namngiven efter strukturnummeringen som används i forskningsartikeln.</r:Content>
      <r:Content xml:lang="en">This study describes a part of the free energy landscape of hydrogen cyanide (HCN)-derived molecules and polymers. The data consists of output from quantum chemical calculations and input files sufficient to reproduce the study.

The program CREST version 2.11 was used to generate polymer conformers. Gaussian16 was used for molecular optimizations. VASP version 5.4.4 was used for calculations of extended system.

SCRIPT
Folder contains scripts used to automate the calculations.

VASP_calc_thermodynamics_project
Folder contains results of VASP calculations on extended HCN-derived polymers.

verification_gasphase
Folder contains CREST and Gaussian16 calculations on HCN-derived molecules and polymers in vacuum. Each subfolder is named after the structure numbering used in the main research article.

verification_water
Folder contains CREST and Gaussian16 calculations on HCN-derived molecules and polymers that include implicit consideration of water solvation. Each subfolder is named following the article's species numbering.</r:Content>
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