Comprehensive Exploration of Graphically Defined Reaction Spaces (original) (raw)

• Qiyuan Zhao, Purdue University
• Sai Mahit Vaddadi, Purdue University
• Michael Woulfe, Purdue University
• Lawal A. Ogunfowora, Purdue University
• Sanjay S. Garimella, Purdue University
• Olexandr Isayev, Carnegie Mellon University
• Brett A. Savoie, Purdue University

Abstract

Existing reaction transition state (TS) databases are comparatively small and lack chemical diversity. Here, this data gap has been addressed using the concept of a graphically-defined model reaction to comprehensively characterize a reaction space associated with C, H, O, and N containing molecules with up to 10 heavy (non-hydrogen) atoms. The resulting dataset is composed of 176,992 organic reactions possessing at least one validated TS, activation energy, heat of reaction, reactant and product geometries, frequencies, and atom-mapping. For 33,032 reactions, more than one TS was discovered by conformational sampling, allowing conformational errors in TS prediction to be assessed. Data is supplied at the GFN2-xTB and B3LYP-D3/TZVP levels of theory. A subset of reactions were recalculated at the CCSD(T)-F12/cc-pVDZ-F12 and _ω_B97X-D2/def2-TZVP levels to establish relative errors. The resulting collection of reactions and properties are called the Reaction Graph Depth 1 (RGD1) dataset. RGD1 represents the largest and most chemically diverse TS dataset published to date and should find immediate use in developing novel machine learning models for predicting reaction properties.

DOI

10.1038/s41597-023-02043-z

Date of this Version

3-20-2023

Recommended Citation

Zhao, Q., Vaddadi, S.M., Woulfe, M. et al. Comprehensive exploration of graphically defined reaction spaces. Sci Data 10, 145 (2023). https://doi.org/10.1038/s41597-023-02043-z

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