@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dcatap: <http://data.europa.eu/r5r/> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix obi: <http://purl.obolibrary.org/obo/OBI_> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/https://doi.org/10.18419/DARUS-3656> a dcat:Dataset ;
    dcatap:applicableLegislation <https://creativecommons.org/licenses/by/4.0> ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Kästner" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Katrin" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Gugeler" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Johannes" ] ;
    dct:description "In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. All calculations were performed in Gaussian and the collected data is processed in the spreadsheet. The optimized geometries are named geom_opt.xyz and the partial charges of each atom for each method can be found in the output-files geom_opt.log" ;
    dct:identifier "https://doi.org/https://doi.org/10.18419/DARUS-3656" ;
    dct:issued "2025-07-29"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-11-04"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "DaRUS" ] ;
    dct:subject <https://doi.org/https://doi.org/10.18419/DARUS-3656#sample> ;
    dct:title "Replication data of Kästner group for: \"Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis\"" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "https://doi.org/10.18419/DARUS-3656" ],
        [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3656" ] ;
    dcat:landingPage <https://doi.org/10.18419/DARUS-3656> ;
    prov:wasGeneratedBy <https://doi.org/https://doi.org/10.18419/DARUS-3656#measurement> .

obi:0000070 a schema1:DefinedTerm ;
    schema1:name "assay" .

<https://creativecommons.org/licenses/by/4.0> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "Attribution 4.0 International (CC BY 4.0)" .

<https://doi.org/10.18419/DARUS-3656> a foaf:Document .

<https://doi.org/https://doi.org/10.18419/DARUS-3656#measurement> a obi:0000070,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/https://doi.org/10.18419/DARUS-3656#sample> .

<https://doi.org/https://doi.org/10.18419/DARUS-3656#sample_compound> a chebi:23367 .

<https://doi.org/https://doi.org/10.18419/DARUS-3656#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/https://doi.org/10.18419/DARUS-3656#sample_compound> ;
    dct:title "evaluated sample" .