First-principles computation of electronic circular dichroism spectra of solvated molecule

A PDF document containing computational parameters and results for the Ac-Ala4-NMe molecule. The dataset was authored by Yuji Takabayashi and uploaded to figshare on 2026-06-01. The file size is 442.2 KB.

Use Cases

• Benchmarking solvation models based on the RISM-SCF-cSED method described
• Validating computational chemistry workflows based on the provided parameters
• Analyzing electronic circular dichroism spectra for alanine-based peptides based on the Ac-Ala4-NMe results

Strengths

• File size is precisely 442.2 KB.
• License is clearly defined as CC-BY-NC-4.0.
• Author and publication date are explicitly stated.

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 scale (442.2 KB), indicating limited scope.

Provenance

Source

Yuji Takabayashi via figshare

Collection Method

First-principles computation using the RISM-SCF-cSED method.

Freshness

Last updated 2026-06-01 04:09:19; freshness should be verified.