4-DBpFO Crystal: Thermosalient Phase Transition Data from Computational Raman Spectroscopy

A 17.9 MB dataset from figshare characterizes the 40 cm⁻¹ 'gateway' mode of the thermosalient phase transition in the 4-DBpFO organic crystal. The data was generated using an Activity Weighted Velocities (AWV) method integrating classical trajectories with hybrid Density Functional Theory (DFT) Raman activities, benchmarked against experimental spectra. The dataset was authored by Daria Ruth Galimberti and last updated on May 14, 2026.

Use Cases

• Benchmarking computational Raman spectroscopy methods based on the described AWV technique.
• Analyzing anharmonic couplings and thermal disorder in crystal dynamics based on the described THz spectral shape.
• Studying intermolecular correlations across multiple cells based on the described collective motion of inner-outer rings.
• Predicting Raman activity for thermally disordered systems based on the described method's application.

Strengths

• Data is generated using a described hybrid method (AWV) combining classical trajectories with DFT-level accuracy.
• The dataset is benchmarked against experimental low-frequency Raman spectra for the 4-DBpFO crystal.
• The dataset is licensed under CC-BY-NC-4.0, allowing for non-commercial reuse with attribution.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small (17.9 MB), which may limit the scope of contained data.

Provenance

Source

figshare

Collection Method

Computational data generated using the Activity Weighted Velocities (AWV) method.

Time Range

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Freshness

Last updated 2026-05-14 08:45:58; freshness should be verified.

Geography

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