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Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

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


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    <subfield code="a">&lt;p&gt;Q-Chem output files, extracted SMILES, activation energies, and enthalpies of formation for 16,452 B97-D3/def2-mSVP reactions and for 12,001 &amp;omega;B97X-D3/def2-TZVP reactions. The raw log files are stored in &lt;em&gt;b97d3.tar.gz&lt;/em&gt; and &lt;em&gt;wb97xd3.tar.gz&lt;/em&gt; for B97-D3/def2-mSVP and &amp;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.&lt;/p&gt;

&lt;p&gt;Atom-mapped SMILES, activation energies, and enthalpies of formation for each reaction are listed in the comma-separated values files &lt;em&gt;b97d3.csv&lt;/em&gt; and &lt;em&gt;wb97xd3.csv&lt;/em&gt;. The reactions are listed in the same order as the corresponding folders in the archive files.&lt;/p&gt;

&lt;p&gt;Additional archives containing log files for all successfully optimized transition states are stored in &lt;em&gt;ts_with_dup_b97d3.tar.gz&lt;/em&gt; and &lt;em&gt;ts_with_dup_wb97xd3.tar.gz&lt;/em&gt;. There are 69,366 B97-D3/def2-mSVP transition states and 24,987 &amp;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.&lt;/p&gt;</subfield>
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