BorylXAT-DB: an IRC-validated transition-state database for boryl-radical-mediated C–Cl atom transfer
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资源简介：
BorylXAT-DB contains DFT-derived structures, thermodynamic and kinetic parameters, reaction mappings, electronic descriptors, and transition-state validation information for Lewis base-coordinated boryl-radical-mediated C–Cl atom transfer. The release provides ASE SQLite and Parquet data products together with analysis and modeling code.
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Zenodo创建时间：
2026-07-14
