
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.
machine learning, boryl radical, halogen atom transfer, reaction database, C-Cl activation, transition state, IRC validation, DFT, Parquet, ASE
machine learning, boryl radical, halogen atom transfer, reaction database, C-Cl activation, transition state, IRC validation, DFT, Parquet, ASE
| 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). | 0 | |
| 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. | Average | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
