Phenol–Pyridine Solvent-Resolved Thermochemistry: Reproducibility Dataset

This dataset provides the complete computational reproducibility record for solvent-resolved phenol–pyridine association thermochemistry in cyclohexane, carbon disulfide, carbon tetrachloride, benzene, 1,2-dichloroethane, and chloroform. The archive contains executed CREST/GFN2-xTB conformational-search records; solvent-specific r2SCAN-3c/SMD optimization and frequency calculations; optimized structures and Hessians; paired gas-phase and SMD ωB97X-D4/def2-TZVPPD single-point calculations; strict-RRHO and qRRHO(50/100 cm⁻¹) thermochemistry for all six solvents; fixed-geometry solvent-response calculations; standard-state, rotational-symmetry, Benson, and Martin–Pratt thermochemical bookkeeping; counterpoise/BSSE and deformation diagnostics; and a representative DLPNO-CCSD(T1)/TightPNO interaction-energy calculation. Machine-readable tables reproduce the reported electronic, solvation, thermal, spectroscopic, reference-solvent, and experimental-comparator analyses. Figure source data and plotting scripts reproduce the archived figures. Quality-control records include calculation indexes, raw-thermochemistry completeness checks, reaction-term reconstruction tests, file manifests, and SHA-256 checksums. The primary thermochemical convention is strict RRHO at 293.15 K with the mandatory 1 atm → 1 mol dm⁻³ standard-state conversion and the physical σ(Py)=2 rotational-symmetry correction retained as separate bookkeeping terms. qRRHO, Benson, and Martin–Pratt treatments are provided as explicitly separated sensitivity analyses and are not combined with one another. Experimental literature is documented through source-use and provenance records; publisher PDFs are not redistributed in this archive. Version 1.1.0 update (3 November 2026). This version preserves the complete v1.0.0 computational reproducibility record and adds the final source data, Python scripts, and quality-control records required to reproduce the revised Figures 1–3 of the current manuscript. The updated figure files are provided in vector PDF and raster PNG formats. Independent local verification confirmed preservation of the original computational records, numerical consistency of the figure data, and reproducibility of the revised figures. The original electronic-structure calculations and thermochemical results remain unchanged.