3715478
doi
10.5281/zenodo.3715478
oai:zenodo.org:3715478
Pattanaik, Lagnajit
Massachusetts Institute of Technology
Green, William H.
Massachusetts Institute of Technology
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
Grambow, Colin A.
Massachusetts Institute of Technology
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
<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>
<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 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>
Zenodo
2020-03-18
info:eu-repo/semantics/other
3581266
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