DS12: DFT Calculations of Diaryl Sulfide Electronic Properties and Reactivity

Ramon S. da Silva provides computational data for 12 diaryl sulfide derivatives. The dataset contains results from nine DFT functionals, including geometric parameters, dipole moments, vertical transition energies, and thermochemical properties, benchmarked against high-level DLPNO–CCSD(T)/cc-pVTZ calculations. It was last updated on 2026-05-01.

Use Cases

• Benchmarking DFT functional accuracy for dipole moment calculations based on reported MAE values
• Identifying stable molecular candidates for materials design based on HOMO-LUMO gap data
• Predicting electrophilic reactivity trends among diaryl sulfides based on computed electrophilicity indices
• Selecting appropriate DFT functionals for exploratory studies requiring reliable vertical transition energies

Strengths

• Contains results for 12 distinct diaryl sulfide derivatives, providing comparative data.
• Benchmarked against high-level DLPNO–CCSD(T)/cc-pVTZ calculations, offering a reference for accuracy.
• Specific performance metrics are provided, such as B1LYP's MAE of 0.246 D for dipole moments.

Limitations

• Dataset is very small at 7.5 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Data is purely computational; absence of experimental validation is noted in the description.

Provenance

Source

Ramon S. da Silva

Collection Method

Computational study using density functional theory (DFT).

Freshness

Last updated 2026-05-01 18:07:03; freshness should be verified.