Lomefloxacin S1 Structure-Dependent Attribution Data

Reproducibility package supporting the study “Structural Dependence of the S1–S0 Gap in C–F-Constrained S1 Optimizations of Lomefloxacin.” The package contains raw ORCA evidence, accepted geometries, canonical machine-readable tables, deterministic verification scripts, calculation protocols, provenance/QC records, and the final reproducible production package for manuscript Figures 1–3. The calculations establish energy ordering and structural/electronic differences among sampled adiabatic S1 solutions; they do not establish a global minimum, equilibrium populations, a unique reaction coordinate, transition state, conical intersection, heterolysis rate, branching ratio, or nonadiabatic dynamics. Forward/reverse labels denote optimizer seed/continuation history only.