Dataset Open Access
Grambow, Colin A.;
Pattanaik, Lagnajit;
Green, William H.
{ "inLanguage": { "alternateName": "eng", "@type": "Language", "name": "English" }, "description": "<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 ωB97X-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 ωB97X-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>\n\n<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>\n\n<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 ωB97X-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>", "license": "https://creativecommons.org/licenses/by/4.0/legalcode", "creator": [ { "affiliation": "Massachusetts Institute of Technology", "@id": "https://orcid.org/0000-0002-2204-9046", "@type": "Person", "name": "Grambow, Colin A." }, { "affiliation": "Massachusetts Institute of Technology", "@id": "https://orcid.org/0000-0001-7001-6698", "@type": "Person", "name": "Pattanaik, Lagnajit" }, { "affiliation": "Massachusetts Institute of Technology", "@id": "https://orcid.org/0000-0003-2603-9694", "@type": "Person", "name": "Green, William H." } ], "url": "https://zenodo.org/record/3715478", "datePublished": "2020-03-18", "version": "1.0.1", "@context": "https://schema.org/", "distribution": [ { "contentUrl": "https://zenodo.org/api/files/a5fb9bfc-4340-4159-9959-0ec343fe0fcc/b97d3.csv", "encodingFormat": "csv", "@type": "DataDownload" }, { "contentUrl": "https://zenodo.org/api/files/a5fb9bfc-4340-4159-9959-0ec343fe0fcc/b97d3.tar.gz", "encodingFormat": "gz", "@type": "DataDownload" }, { "contentUrl": "https://zenodo.org/api/files/a5fb9bfc-4340-4159-9959-0ec343fe0fcc/ts_with_dup_b97d3.tar.gz", "encodingFormat": "gz", "@type": "DataDownload" }, { "contentUrl": "https://zenodo.org/api/files/a5fb9bfc-4340-4159-9959-0ec343fe0fcc/ts_with_dup_wb97xd3.tar.gz", "encodingFormat": "gz", "@type": "DataDownload" }, { "contentUrl": "https://zenodo.org/api/files/a5fb9bfc-4340-4159-9959-0ec343fe0fcc/wb97xd3.csv", "encodingFormat": "csv", "@type": "DataDownload" }, { "contentUrl": "https://zenodo.org/api/files/a5fb9bfc-4340-4159-9959-0ec343fe0fcc/wb97xd3.tar.gz", "encodingFormat": "gz", "@type": "DataDownload" } ], "identifier": "https://doi.org/10.5281/zenodo.3715478", "@id": "https://doi.org/10.5281/zenodo.3715478", "@type": "Dataset", "name": "Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry" }
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