Supplementary Material for cis-3-Penten-1-yne: NMR and Photoionization Spectra

Supplementary material includes computed structural parameters, NMR spectra, and vacuum ultraviolet photoionization mass spectra for the molecule cis-3-penten-1-yne. The 4.9 MB collection, authored by Sung Man Park, contains a DOCX file with tables, schematics, and figures. It was last updated on May 8, 2026, and is shared under a CC-BY-4.0 license.

Use Cases

• Validate computational chemistry models based on the provided computed structural parameters and relative energies.
• Analyze molecular structure based on the 1H and 13C NMR spectra of cis-3-penten-1-yne.
• Study photoionization behavior based on the VUV photoionization mass spectrum and VUV-MATI spectra.
• Compare theoretical vibrational spectra based on the calculated harmonic and anharmonic vibrational spectra.
• Assess electronic-structure calculation methods based on the Franck-Condon simulations presented.

Strengths

• Includes multiple complementary data types such as tables, spectra, and simulations for a single molecule.
• The 4.9 MB file size suggests the material is detailed and includes graphical content.
• Has a clear attribution to author Sung Man Park and a permissive CC-BY-4.0 license.

Limitations

• The primary data is embedded within a DOCX document, which may complicate automated extraction and analysis.
• Row count and column-level documentation are absent, requiring manual inspection after download.
• The dataset's scale is limited to supplementary material for a single chemical compound.

Provenance

Source

figshare

Collection Method

Likely generated as supplementary information for a scientific study.

Freshness

Last updated 2026-05-08 12:05:03