Dataset Open Access

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

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

### Citation Style Language JSON Export

{
"publisher": "Zenodo",
"DOI": "10.5281/zenodo.3715478",
"language": "eng",
"title": "Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry",
"issued": {
"date-parts": [
[
2020,
3,
18
]
]
},
"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>\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>",
"author": [
{
"family": "Grambow, Colin A."
},
{
"family": "Pattanaik, Lagnajit"
},
{
"family": "Green, William H."
}
],
"version": "1.0.1",
"type": "dataset",
"id": "3715478"
}
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