Gaussian Input Files for 302 Polycyclic Aromatic Hydrocarbons

Meressa Welearegay provides Gaussian input files in XYZ format for 302 polycyclic aromatic hydrocarbons (PAHs). These structures correspond to PAHs analyzed in an associated carcinogenicity dataset for a manuscript under peer review. The dataset is a 232.7 KB compressed archive.

Use Cases

• Generate molecular geometries for 302 PAHs using the provided XYZ coordinate files for quantum chemistry calculations.
• Use the Gaussian input files as a starting point for computational studies on polycyclic aromatic hydrocarbons.
• Cross-reference the molecular structures with the associated PAH_Topological_Regions_Carcinogenicity_Data for structure-activity relationship analysis.

Strengths

• Contains 302 distinct polycyclic aromatic hydrocarbon structures, providing a focused chemical library.
• Files are provided in the standard XYZ coordinate format, compatible with Gaussian and other computational chemistry software.
• Released under a permissive CC BY 4.0 license, allowing for reuse and modification with attribution.

Limitations

• The dataset is very small in scope at 232.7 KB, containing only input files without computed properties or results.
• Associated with a manuscript under peer review, meaning the scientific context and conclusions are not yet finalized.
• No sample data or column descriptions are available to preview the exact file structure or content.

Provenance

Source

Meressa Welearegay via figshare

Collection Method

Files generated for computational analysis of polycyclic aromatic hydrocarbons, as described in an associated manuscript.

Freshness

Last updated March 24, 2026.