Sulfonamide Frontier-Orbital Heterogeneity: Reproducible Electronic-Structure Data and Robustness Analyses
Year: 2026
Type: dataset
Abstract: Full archival-completeness release of the reproducibility repository supporting the fourteen-molecule DFT study of classical sulfonamides and dapsone. This v1.1.1 patch consolidates the complete previously public v1.0.1 scientific source layer with the unchanged v1.1.0 revision-stage robustness and claim-traceability layer in one self-contained archive. It restores the previously public raw volumetric ESP/electron-density grids, canonical source data, available ORCA input/output records, high-resolution publication derivatives, scripts, environment/configuration files, and provenance records, while retaining the revision-stage geometry, D4, diffuse-Fukui, population-partition, inter-method discrepancy, QC, and claim-evidence datasets. No scientific result, numerical value, molecular panel, calculation, interpretation, or conclusion is changed by v1.1.1. Generalized Kohn-Sham gaps are treated as method-dependent electronic-structure descriptors, not experimental optical/fundamental gaps or biological predictions. Project data/docs/figures are CC BY 4.0; project code/scripts are BSD-3-Clause (see LICENSES.md).
Author: Gunes, Ahmet
Institutions: Naval Academy, Milli Savunma Üniversitesi
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7167489079