Supplement: Potential Energy Curves and Transition Moments for Electronic States

Data files containing potential energy curves for electronic states, results with and without relativistic corrections, and electronic transition dipole and vibronic moments. The dataset is 65.9 KB in size and was authored by Chaima Hammami. It was last updated on 2026-05-20.

Use Cases

• Modeling molecular spectroscopy based on potential energy curves.
• Benchmarking relativistic correction methods for electronic states.
• Calculating transition probabilities based on electronic transition dipole moments.
• Studying vibronic coupling based on computed vibronic moments.

Strengths

• Includes results both with and without relativistic corrections, allowing for direct comparison.
• Contains multiple related data types: potential energy curves, transition dipole moments, and vibronic moments.
• Released under a permissive CC-BY-4.0 license.

Limitations

• Dataset is very small at 65.9 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Chaima Hammami via figshare.

Collection Method

Likely generated from quantum chemistry calculations, as described in an accompanying manuscript.

Freshness

Last updated 2026-05-20 15:18:25; freshness should be verified.