Dataset Open Access

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

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

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 b97d3.tar.gz and wb97xd3.tar.gz 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.

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

Additional archives containing log files for all successfully optimized transition states are stored in ts_with_dup_b97d3.tar.gz and ts_with_dup_wb97xd3.tar.gz. 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.

Files (8.8 GB)
Name Size
b97d3.csv
md5:18eead2c24a7b3ef2bdb36b7668ca267
3.6 MB Download
b97d3.tar.gz
md5:868a92a17f6dbd09fb021d598e860c39
2.3 GB Download
ts_with_dup_b97d3.tar.gz
md5:9f899124d201b1a15631017096ea61e8
3.7 GB Download
ts_with_dup_wb97xd3.tar.gz
md5:c523d9e2530b1834c79665db65a925dc
1.4 GB Download
wb97xd3.csv
md5:37a67af1780fc3c1d46b4d743ebbca9b
2.7 MB Download
wb97xd3.tar.gz
md5:a5fff7110cf4426c402c7a209b51a0a1
1.5 GB Download
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