Data, Code, and Trained Models for: Error Decomposition of Electronic Activation Barriers in C(sp3)-H Hydrogen Atom Transfer to the Methoxyl Radical

Supporting data, code, and trained models for the manuscript submitted to theBulletin of the Chemical Society of Japan. The record contains everything needed toreproduce every number in the paper without re-running any DFT calculation: the162-site development set and the 65-site external set with GFN2-xTB descriptors andDFT energies, out-of-fold predictions for all models, transition-state quality-controlrecords, optimized coordinates (DFT and xTB), trained models and scalers, figuresource data, and the full analysis pipeline. Code is MIT-licensed (LICENSE-CODE); data, structures, and trained models areCC BY 4.0 (LICENSE-DATA). Note: the frozen files under models/ are deposited byte-for-byte as of 2026-07-25.Their descriptor values differ slightly from the current ones, and thedescriptor-extraction code in use at the freezing date was not retained. SeeREADME.md and Section 3.4 of the paper. ORCA is not redistributable; no ORCA binaries are included.