Dataset Open Access
Grambow, Colin A.;
Pattanaik, Lagnajit;
Green, William H.
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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. 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All versions | This version | |
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Views | 505 | 425 |
Downloads | 676 | 600 |
Data volume | 397.1 GB | 337.7 GB |
Unique views | 461 | 390 |
Unique downloads | 429 | 382 |