Dataset Open Access
Grambow, Colin A.;
Pattanaik, Lagnajit;
Green, William H.
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The raw log files are stored in <em>b97d3.tar.gz</em> and <em>wb97xd3.tar.gz</em> for B97-D3/def2-mSVP and &omega;B97X-D3/def2-TZVP data, respectively. Each archive contains a separate folder for each reaction. Within each folder are three log files for a reaction corresponding to reactant, product, and transition state. Each log file contains the output of a geometry optimization and harmonic vibrational analysis.</p> <p>Atom-mapped SMILES, activation energies, and enthalpies of formation for each reaction are listed in the comma-separated values files <em>b97d3.csv</em> and <em>wb97xd3.csv</em>. The reactions are listed in the same order as the corresponding folders in the archive files.</p> <p>Additional archives containing log files for all successfully optimized transition states are stored in <em>ts_with_dup_b97d3.tar.gz</em> and <em>ts_with_dup_wb97xd3.tar.gz</em>. There are 69,366 B97-D3/def2-mSVP transition states and 24,987 &omega;B97X-D3/def2-TZVP transition states. These data are better used with caution because they contain many duplicate transition states and the corresponding reactants and products are not known.</p></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.3715478"/> </dcat:Distribution> </dcat:distribution> <dcat:distribution> <dcat:Distribution> <dcat:accessURL>https://doi.org/10.5281/zenodo.3715478</dcat:accessURL> <dcat:byteSize>3638314</dcat:byteSize> <dcat:downloadURL>https://zenodo.org/record/3715478/files/b97d3.csv</dcat:downloadURL> <dcat:mediaType>text/csv</dcat:mediaType> </dcat:Distribution> </dcat:distribution> <dcat:distribution> <dcat:Distribution> <dcat:accessURL>https://doi.org/10.5281/zenodo.3715478</dcat:accessURL> <dcat:byteSize>2253058131</dcat:byteSize> <dcat:downloadURL>https://zenodo.org/record/3715478/files/b97d3.tar.gz</dcat:downloadURL> <dcat:mediaType>application/x-tar</dcat:mediaType> </dcat:Distribution> </dcat:distribution> <dcat:distribution> <dcat:Distribution> <dcat:accessURL>https://doi.org/10.5281/zenodo.3715478</dcat:accessURL> <dcat:byteSize>3658125826</dcat:byteSize> <dcat:downloadURL>https://zenodo.org/record/3715478/files/ts_with_dup_b97d3.tar.gz</dcat:downloadURL> <dcat:mediaType>application/x-tar</dcat:mediaType> </dcat:Distribution> </dcat:distribution> <dcat:distribution> <dcat:Distribution> <dcat:accessURL>https://doi.org/10.5281/zenodo.3715478</dcat:accessURL> <dcat:byteSize>1409482545</dcat:byteSize> <dcat:downloadURL>https://zenodo.org/record/3715478/files/ts_with_dup_wb97xd3.tar.gz</dcat:downloadURL> <dcat:mediaType>application/x-tar</dcat:mediaType> </dcat:Distribution> </dcat:distribution> <dcat:distribution> <dcat:Distribution> <dcat:accessURL>https://doi.org/10.5281/zenodo.3715478</dcat:accessURL> <dcat:byteSize>2667411</dcat:byteSize> <dcat:downloadURL>https://zenodo.org/record/3715478/files/wb97xd3.csv</dcat:downloadURL> <dcat:mediaType>text/csv</dcat:mediaType> </dcat:Distribution> </dcat:distribution> <dcat:distribution> <dcat:Distribution> <dcat:accessURL>https://doi.org/10.5281/zenodo.3715478</dcat:accessURL> <dcat:byteSize>1486573714</dcat:byteSize> <dcat:downloadURL>https://zenodo.org/record/3715478/files/wb97xd3.tar.gz</dcat:downloadURL> <dcat:mediaType>application/x-tar</dcat:mediaType> </dcat:Distribution> </dcat:distribution> </rdf:Description> </rdf:RDF>
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