<ddi:DDIInstance xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="ddi:instance:3_3 http://ddialliance.org/Specification/DDI-Lifecycle/3.3/XMLSchema/instance.xsd" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:ddi="ddi:instance:3_3" xmlns:r="ddi:reusable:3_3" xmlns:s="ddi:studyunit:3_3" xmlns:d="ddi:datacollection:3_3" xmlns:a="ddi:archive:3_3" xmlns:c="ddi:conceptualcomponent:3_3" xmlns:cm="ddi:comparative:3_3" xmlns:g="ddi:group:3_3" xmlns:l="ddi:logicalproduct:3_3" xmlns:p="ddi:physicaldataproduct:3_3" xmlns:pi="ddi:physicalinstance:3_3" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:xhtml="http://www.w3.org/1999/xhtml" xmlns:xml="http://www.w3.org/XML/1998/namespace" isMaintainable="true" scopeOfUniqueness="Agency">
  <r:URN>urn:ddi:se.researchdata:2021-131-1:1</r:URN>
  <r:Agency>SND</r:Agency>
  <r:ID>2021-131-1</r:ID>
  <r:Version>1</r:Version>
  <g:ResourcePackage>
    <r:URN>urn:ddi:se.researchdata:2021-131-1.ResourcePackage:2.0</r:URN>
    <r:OtherMaterialScheme>
      <r:URN>urn:ddi:se.researchdata:2021-131-1.OtherMaterialScheme:2.0</r:URN>
    </r:OtherMaterialScheme>
    <a:OrganizationScheme>
      <r:URN>urn:ddi:se.researchdata:2021-131-1.OrganizationScheme-0:2.0</r:URN>
      <a:Individual>
        <r:URN>urn:ddi:se.researchdata:2021-131-1.Individual-0:2.0</r:URN>
        <r:UserAttributePair>
          <r:AttributeKey>affiliation</r:AttributeKey>
          <r:AttributeValue>Department of Chemistry and Chemical engineering, Chalmers University of Technology</r:AttributeValue>
        </r:UserAttributePair>
        <a:IndividualIdentification>
          <a:IndividualName>
            <a:FirstGiven>Hilda</a:FirstGiven>
            <a:LastFamily>Sandström</a:LastFamily>
            <a:FullName>
              <r:String>Hilda Sandström</r:String>
            </a:FullName>
          </a:IndividualName>
          <a:ResearcherID>
            <a:TypeOfID>ORCID</a:TypeOfID>
            <a:ResearcherIdentification>0000-0001-7845-1088</a:ResearcherIdentification>
          </a:ResearcherID>
        </a:IndividualIdentification>
      </a:Individual>
      <a:Individual>
        <r:URN>urn:ddi:se.researchdata:2021-131-1.Individual-0:2.0</r:URN>
        <r:UserAttributePair>
          <r:AttributeKey>affiliation</r:AttributeKey>
          <r:AttributeValue>Department of Chemistry and Chemical Engineering, Chalmers university of technology</r:AttributeValue>
        </r:UserAttributePair>
        <a:IndividualIdentification>
          <a:IndividualName>
            <a:FirstGiven>Martin</a:FirstGiven>
            <a:LastFamily>Rahm</a:LastFamily>
            <a:FullName>
              <r:String>Martin Rahm</r:String>
            </a:FullName>
          </a:IndividualName>
          <a:ResearcherID>
            <a:TypeOfID>ORCID</a:TypeOfID>
            <a:ResearcherIdentification>0000-0001-7645-5923</a:ResearcherIdentification>
          </a:ResearcherID>
        </a:IndividualIdentification>
      </a:Individual>
    </a:OrganizationScheme>
  </g:ResourcePackage>
  <s:StudyUnit>
    <r:URN>urn:ddi:se.researchdata:2021-131-1.StudyUnit:2.0</r:URN>
    <r:UserID typeOfUserID="datasetIdentifier">2021-131-1</r:UserID>
    <r:Citation>
      <r:Title>
        <r:String xml:lang="sv">Teoretisk studie kring bildning av iminoacetonitril</r:String>
        <r:String xml:lang="en">Theoretical studies of iminoacetonitrile formation</r:String>
      </r:Title>
      <r:Creator>
        <r:CreatorReference>
          <r:URN>urn:ddi:se.researchdata:2021-131-1.Individual-0:2.0</r:URN>
          <r:TypeOfObject>Individual</r:TypeOfObject>
        </r:CreatorReference>
      </r:Creator>
      <r:Publisher>
        <r:PublisherName>
          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
          <r:String xml:lang="en">Chalmers University of Technology</r:String>
        </r:PublisherName>
      </r:Publisher>
      <r:Publisher>
        <r:PublisherName>
          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
          <r:String xml:lang="en">Chalmers University of Technology</r:String>
        </r:PublisherName>
      </r:Publisher>
      <r:PublicationDate>
        <r:SimpleDate>2021-07-26</r:SimpleDate>
      </r:PublicationDate>
      <r:InternationalIdentifier>
        <r:IdentifierContent>10.5878/37fw-8a25</r:IdentifierContent>
        <r:ManagingAgency controlledVocabularyAgencyName="DOI">DOI</r:ManagingAgency>
      </r:InternationalIdentifier>
    </r:Citation>
    <r:Abstract>
      <r:Content xml:lang="sv">Syftet med studien är att konstruera en energiprofil för HCN dimerisering för att beräkna reaktionens kinetik och termodynamik. Datasetet består av molekylära strukturer inblandade i HCN dimerisering och output av kvantkemiska beräkningar av energin av de inblandade molekylerna.</r:Content>
      <r:Content xml:lang="en">The purpose of this study is to investigate the dimerisation of HCN in the condensed phase. The included data consists of quantum chemical calculations and optimized structures involved in base-catalysed iminoacetonitrile formation. The dataset includes outputs from calculations done in Gaussian16, molecular dynamics simulations performed in CP2K v6.1, and calculations performed with the Vienna ab initio simulation package (v 5.4.4). The quantum chemical calculations are used to construct the energy profile of the iminoacetonitrile formation, providing information on the reaction kinetics and thermodynamics.</r:Content>
    </r:Abstract>
    <r:Coverage>
      <r:TopicalCoverage>
        <r:URN>urn:ddi:se.researchdata:2021-131-1.TopicalCoverage:2.0</r:URN>
        <r:Subject xml:lang="en" controlledVocabularyID="10407" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Theoretical Chemistry</r:Subject>
        <r:Subject xml:lang="sv" controlledVocabularyID="10407" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Teoretisk kemi</r:Subject>
      </r:TopicalCoverage>
      <r:SpatialCoverage />
    </r:Coverage>
    <a:Archive>
      <r:URN>urn:ddi:se.researchdata:2021-131-1.Archive:2.0</r:URN>
      <a:ArchiveSpecific>
        <a:Item>
          <a:Access>
            <r:URN>urn:ddi:se.researchdata:2021-131-1.Archive-ArchiveSpecificType-AccessType:2.0</r:URN>
            <a:TypeOfAccess controlledVocabularyName="info:eu-repo-Access-Terms vocabulary">openAccess</a:TypeOfAccess>
          </a:Access>
          <a:DataFileQuantity>2</a:DataFileQuantity>
        </a:Item>
      </a:ArchiveSpecific>
    </a:Archive>
  </s:StudyUnit>
</ddi:DDIInstance>