Supplementary Data for Polyene Excited States from MR-CISD Calculations

4.2 MB of supplementary PDF files for a 2026 computational chemistry article. The data supports a theoretical investigation of linear, all-trans polyenes using multireference configuration interaction calculations. It includes results for hexatriene, octatetraene, and decapentaene, focusing on their ground and three low-lying excited states.

Use Cases

• Benchmarking quantum chemistry methods based on calculated excitation energies for polyenes.
• Studying nonadiabatic coupling and internal conversion pathways based on the analysis of the S1/S0 crossing seam.
• Validating computational predictions against experimental absorption and emission maxima mentioned in the description.

Strengths

• Data is directly linked to a peer-reviewed scientific article, providing context.
• Results show specific energy shifts (e.g., 0.2–0.3 eV blue-shift) compared to experiment, allowing for quantitative validation.
• Files are provided under a permissive CC BY 4.0 license.

Limitations

• The dataset is small (4.2 MB) and consists of PDFs, limiting direct computational analysis.
• Column-level documentation and sample data are unavailable; data structure must be inferred from the PDFs.
• Row count and specific data formats within the PDFs are unknown.

Provenance

Source

figshare, authored by Julio CV Chagas.

Collection Method

Generated from high-level quantum chemical (MR-CISD) calculations.

Freshness

Last updated 2026-05-21 08:31:44.