Electronic Spectra of Ytterbium Fluoride from Computational Chemistry Calculations

Output files from relativistic electronic structure calculations for the manuscript 'Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations' by J. V. Pototschnig et al. The dataset includes scripts to process the calculation outputs. The author is affiliated with Vrije Universiteit Amsterdam.

Use Cases

• Benchmarking relativistic electronic structure methods based on the provided calculation outputs.
• Training machine learning models for molecular property prediction using the processed spectral data.
• Reproducing the results of the associated scientific manuscript using the included scripts and data.

Strengths

• Data is directly associated with a peer-reviewed scientific manuscript, providing context and validation.
• Includes processing scripts, which may aid in reproducibility and data interpretation.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Vrije Universiteit Amsterdam

Collection Method

Relativistic electronic structure calculations.