Supplementary DFT and Binding Data for Redox-Active Multi-Thianthrene Cycloparaphenylenes

Supplementary raw data for Density Functional Theory (DFT) calculations and binding fits related to the synthesis and supramolecular properties of redox-active multi-thianthrene cycloparaphenylenes. The 1.9 GB dataset was authored by Veronica Spaulding and last updated on April 16, 2026. It is shared under a CC-BY-4.0 license on figshare.

Use Cases

• Validate DFT calculation results based on the provided raw computational data
• Analyze supramolecular binding interactions based on the binding fit data
• Reproduce or extend synthesis-related computational studies for redox-active macrocycles

Strengths

• Dataset size is 1.9 GB, indicating substantial computational output.
• Data is licensed under the permissive CC-BY-4.0 license.
• Last update was recorded on April 16, 2026, suggesting recent activity.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Veronica Spaulding via figshare

Collection Method

Likely generated from computational chemistry simulations and analysis.

Time Range

null

Freshness

Last updated 2026-04-16 21:52:00

Geography

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