Dataset Open Access
Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes
Robert K Szilagyi;
Savio Poovathingal;
Timothy K Minton
DCAT Export
<?xml version='1.0' encoding='utf-8'?>
<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#">
<rdf:Description rdf:about="https://doi.org/10.5281/zenodo.1317590">
<rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/>
<dct:type rdf:resource="http://purl.org/dc/dcmitype/Dataset"/>
<dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.5281/zenodo.1317590</dct:identifier>
<foaf:page rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dct:creator>
<rdf:Description rdf:about="http://orcid.org/0000-0002-9314-6222">
<rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
<dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0002-9314-6222</dct:identifier>
<foaf:name>Robert K Szilagyi</foaf:name>
<org:memberOf>
<foaf:Organization>
<foaf:name>Montana State University</foaf:name>
</foaf:Organization>
</org:memberOf>
</rdf:Description>
</dct:creator>
<dct:creator>
<rdf:Description rdf:about="http://orcid.org/0000-0001-7350-5104">
<rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
<dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0001-7350-5104</dct:identifier>
<foaf:name>Savio Poovathingal</foaf:name>
<org:memberOf>
<foaf:Organization>
<foaf:name>Montana State University</foaf:name>
</foaf:Organization>
</org:memberOf>
</rdf:Description>
</dct:creator>
<dct:creator>
<rdf:Description rdf:about="http://orcid.org/0000-0003-4577-7879">
<rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
<dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0003-4577-7879</dct:identifier>
<foaf:name>Timothy K Minton</foaf:name>
<org:memberOf>
<foaf:Organization>
<foaf:name>Montana State University</foaf:name>
</foaf:Organization>
</org:memberOf>
</rdf:Description>
</dct:creator>
<dct:title>Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes</dct:title>
<dct:publisher>
<foaf:Agent>
<foaf:name>Zenodo</foaf:name>
</foaf:Agent>
</dct:publisher>
<dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2018</dct:issued>
<dcat:keyword>ruthenium complexes</dcat:keyword>
<dcat:keyword>chloro/hydrido/phosphino ligands</dcat:keyword>
<dcat:keyword>ab initio wave function</dcat:keyword>
<dcat:keyword>basis set saturation limit</dcat:keyword>
<dcat:keyword>density functional theory</dcat:keyword>
<dcat:keyword>homogeneous complex speciation</dcat:keyword>
<dcat:keyword>reactive-atom scattering</dcat:keyword>
<dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2018-07-20</dct:issued>
<dct:language rdf:resource="http://publications.europa.eu/resource/authority/language/ENG"/>
<owl:sameAs rdf:resource="https://zenodo.org/record/1317590"/>
<adms:identifier>
<adms:Identifier>
<skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://zenodo.org/record/1317590</skos:notation>
<adms:schemeAgency>url</adms:schemeAgency>
</adms:Identifier>
</adms:identifier>
<dct:isVersionOf rdf:resource="https://doi.org/10.5281/zenodo.1203674"/>
<owl:versionInfo>2.0</owl:versionInfo>
<dct:description><p>The dataset provides all relevant computational data for selecting the&nbsp;hybrid GGA functional (PBE) with 50% HF exchange and saturated (def2TZVP) basis set as the most reasonable level of theory that reproduces the current golden standard of CCSD(T) results for Ru-Cl/H-PR3 complexes.<br> The file <strong>inventory</strong>&nbsp;gives you an overview of the data entries provided.&nbsp;<br> The PDF file <strong>labelling.pdf</strong>&nbsp;defines&nbsp;the symbols used for labelling various complexes.<br> In brief, the archive content is as follows:</p> <p><strong>basis sets</strong>&nbsp;- definition of BS1 to BS5&nbsp;<br> <strong>Z-matrix definitions</strong> - definition of internal coordinates for isomers considered<br> <strong>operational procedures</strong>&nbsp;- operation procedures for how to derive atomic orbital compositions</p> <p><strong>density functionals</strong>&nbsp;- optimized structures calculated using various density functionals<br> <strong>wave functions</strong>&nbsp;- optimized structures calculated at various levels of wave function theory<br> <strong>population analyses</strong> - summary of electronic structure analysis<br> <strong>difference density</strong> - manipulated cube files used for electron density contours</p> <p><strong>CCDB</strong> - optimized structures of XRD characterized Ru-Cl/H-PR3 complexes<br> <strong>chemical speciation</strong> - structural optimization and energetics of reaction pathways</p></dct:description>
<dct:description>publication DOI will be provided upon acceptance of manuscript for publication</dct:description>
<dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/>
<dct:accessRights>
<dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess">
<rdfs:label>Open Access</rdfs:label>
</dct:RightsStatement>
</dct:accessRights>
<dcat:distribution>
<dcat:Distribution>
<dct:license rdf:resource="https://creativecommons.org/licenses/by/4.0/legalcode"/>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>15044</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/basis sets.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>5946467</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/CCDB.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>1089628</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/chemical speciation.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>247266</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/density functionals.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>183111962</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/difference differences.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>71345</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/inventory"/>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>214472</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/labelling.pdf"/>
<dcat:mediaType>application/pdf</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>14669773</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/operational procedures.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>2204567626</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/population analyses.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>1731</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/_README.txt"/>
<dcat:mediaType>text/plain</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>124758</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/wave functions.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
<dcat:distribution>
<dcat:Distribution>
<dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.1317590"/>
<dcat:byteSize>5324</dcat:byteSize>
<dcat:downloadURL rdf:resource="https://zenodo.org/record/1317590/files/Z-matrix definitions.zip"/>
<dcat:mediaType>application/zip</dcat:mediaType>
</dcat:Distribution>
</dcat:distribution>
</rdf:Description>
</rdf:RDF>
187
221
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 187 | 41 |
| Downloads | 221 | 73 |
| Data volume | 46.4 GB | 12.1 GB |
| Unique views | 155 | 40 |
| Unique downloads | 50 | 8 |
Indexed in
- Publication date:
- July 20, 2018
- DOI:
-
- Keyword(s):
- ruthenium complexes chloro/hydrido/phosphino ligands ab initio wave function basis set saturation limit density functional theory homogeneous complex speciation reactive-atom scattering
- License (for files):
- Creative Commons Attribution 4.0 International