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ZENODO
Dataset . 2026
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
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BorylXAT-DB: an IRC-validated transition-state database for machine-learning prediction of Lewis base-boryl radical C-Cl XAT barriers

Authors: Li, Jia-Qi; Zhang, Shuo-Qing; Zhao, Qiang; Liu, De-Guang; Lu, Xi; Wang, Yi-Feng; Fu, Yao; +1 Authors

BorylXAT-DB: an IRC-validated transition-state database for machine-learning prediction of Lewis base-boryl radical C-Cl XAT barriers

Abstract

BorylXAT-DB is an IRC-validated quantum-chemical transition-state database for Lewis base-coordinated boryl-radical mediated C-Cl halogen-atom transfer (XAT). It was constructed from a reaction space comprising 55 boryl radicals, 386 Lewis bases, and 179 chlorinated substrates. Thermodynamic filtering, automated transition-state searches, frequency analysis, and bidirectional IRC validation produced 9,237 validated transition states with complete reactant-transition-state-product mappings. The release includes two complementary data products: BorylXAT-DB.db, an ASE SQLite database for atomistic inspection and reaction-path reconstruction, and BorylXAT-DB.parquet, a flattened Parquet table for statistical analysis and machine-learning workflows. The dataset contains 50,057 ASE structures, including boryl radicals, Lewis bases, chlorinated substrates, reactant complexes, product complexes, carbon-radical products, and IRC-validated transition states. Each transition-state entry stores component identifiers, reactant and product mapping keys, activation free energy, reaction free energy, imaginary-frequency information, and IRC endpoint data. The release also includes metadata, checksum information, a schema summary, a minimal Python requirements file, and an example loading script.

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Keywords

machine learning, boryl radical, halogen atom transfer, reaction database, C-Cl activation, transition state, IRC validation, DFT, Parquet, ASE

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average