March 18, 2020 Dataset Open Access

Grambow, Colin A.; Pattanaik, Lagnajit; Green, William H.

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  "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 &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>\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 &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>", 
  "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", 
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  "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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