Dataset Open Access
Grambow, Colin A.;
Pattanaik, Lagnajit;
Green, William H.
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <identifier identifierType="DOI">10.5281/zenodo.3715478</identifier> <creators> <creator> <creatorName>Grambow, Colin A.</creatorName> <givenName>Colin A.</givenName> <familyName>Grambow</familyName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-2204-9046</nameIdentifier> <affiliation>Massachusetts Institute of Technology</affiliation> </creator> <creator> <creatorName>Pattanaik, Lagnajit</creatorName> <givenName>Lagnajit</givenName> <familyName>Pattanaik</familyName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7001-6698</nameIdentifier> <affiliation>Massachusetts Institute of Technology</affiliation> </creator> <creator> <creatorName>Green, William H.</creatorName> <givenName>William H.</givenName> <familyName>Green</familyName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-2603-9694</nameIdentifier> <affiliation>Massachusetts Institute of Technology</affiliation> </creator> </creators> <titles> <title>Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry</title> </titles> <publisher>Zenodo</publisher> <publicationYear>2020</publicationYear> <dates> <date dateType="Issued">2020-03-18</date> </dates> <language>en</language> <resourceType resourceTypeGeneral="Dataset"/> <alternateIdentifiers> <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3715478</alternateIdentifier> </alternateIdentifiers> <relatedIdentifiers> <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3581266</relatedIdentifier> </relatedIdentifiers> <version>1.0.1</version> <rightsList> <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights> <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights> </rightsList> <descriptions> <description descriptionType="Abstract"><p>Q-Chem output files, extracted SMILES, activation energies, and enthalpies of formation for 16,452 B97-D3/def2-mSVP reactions and for 12,001 &omega;B97X-D3/def2-TZVP reactions. 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></description> </descriptions> </resource>
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