Y6 Non-Fullerene Acceptor: Tuned Hybrid Density Functional Calculation Inputs

6.9 MB of calculation inputs supports research on tuning range-separated hybrid density functionals for the Y6 fused-ring electron-acceptor. Jarvist Moore Frost authored this dataset to enable accurate electronic structure prediction for organic optoelectronics materials. The data was last updated on May 14, 2026.

Use Cases

• Tuning range-separated hybrid functionals based on the Penn model for semiconductors.
• Modeling solvatochromic effects in Y6 aggregates based on oscillator strength borrowing.
• Comparing the accuracy of tuned versus non-tuned functionals for charge-transfer states.

Strengths

• Data is directly linked to a peer-reviewed arXiv preprint (arXiv.2603.05379).
• License is CC-BY-4.0, allowing for open sharing and modification.

Limitations

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

Provenance

Source

Jarvist Moore Frost via figshare

Collection Method

Computational inputs generated for density functional theory calculations.

Freshness

Last updated 2026-05-14 12:40:40; freshness should be verified.