SERS Spectra Simulation Data for Aromatic Thiols Using a Hybrid DFT Workflow

A dataset from 2026 by Huaiyuan Zhao, presenting simulation results for surface-enhanced Raman scattering (SERS) spectra. It contains data for a series of six and 23 aromatic thiol molecules, including adsorption geometries, harmonic frequencies, Raman activities, and charge-transfer descriptors. The data was generated using a decoupled hybrid workflow combining periodic and cluster-based density functional theory (DFT) calculations.

Use Cases

• Benchmarking SERS simulation workflows based on the described hybrid periodic/cluster DFT protocol.
• Analyzing correlations between charge-transfer descriptors and spectral enhancement metrics across molecular substituents.
• Validating simulated peak positions against experimental shifts on the order of 10–20 cm⁻¹ as mentioned in the description.

Strengths

• Includes charge-density-difference analysis and Bader charge transfer descriptors for mechanistic interpretation.
• Simulated spectra reproduce experimental peak positions with mean absolute shifts on the order of 10–20 cm⁻¹ for an initial set of six molecules.
• Applies a consistent protocol to a series of 23 aromatic-thiol molecules for comparative assessment.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small in size (90.4 KB), indicating a limited scope.

Provenance

Source

Huaiyuan Zhao via figshare

Collection Method

Generated via a decoupled hybrid computational workflow using VASP and Gaussian software for DFT calculations.

Freshness

Last updated 2026-06-02 19:06:43; freshness should be verified.