Data · dataset · 2025
Replication Data for: Measurements of infrared absorption cross-sections for 1H-perfluorohexane and perfluoro-2-methyl-2-pentene from 300 to 340 K
Listed in Borealis
This dataset includes the infrared absorption cross-section measurements and DFT calculations used in 'Measurements of infrared absorption cross-sections for 1H-perfluorohexane and perfluoro-2-methyl-2-pentene from 300 to 340 K' by Ishtiak et al. (2025).
Description
The dataset includes: (1) the absorption cross-sections for 1H-perfluorohexane (HFC-52-13P), labeled as C6HF13; (2) the absorption cross-sections for perfluoro-2-methyl-2-pentene, labeled as C6F12; and (3) DFT parameters as below.
Five absorption cross-sections are provided for each compound, labeled by the sample temperature from 300 to 340 K. All measurements were made using an ABB Bomem DA8 Fourier Transform InfraRed (FTIR) spectrometer. The original cross-section files have an uncertainty at 3 standard deviations, while the updated files (tagged V2) have an uncertainty at 2 standard deviations (consistent with the description in the published paper).
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The dataset has been updated to include density functional theory geometries, and unscaled and scaled frequencies for all conformers of 1H-perfluorohexane and perfluoro-2-methyl-2-pentene. The ORCA 5.0.3 software package was used for these calculations (Neese et al. 2020) doi:10.1063/5.0004608.
Links
Where it is published
- Dataverse dataset page borealisdata.ca/dataset.xhtml?persistentId=doi%3A10.5683%2FSP3%2FHGU01U ↗
landing page · from borealisdata ca
- DOI doi.org/10.5683/sp3/hgu01u ↗
DOI / persistent id · from borealisdata ca
Catalogue records · 1
- Dataverse API borealisdata.ca/api/datasets/:persistentId/?persistentId=doi%3A10.5683%2FSP3%2… ↗
metadata API · from borealisdata ca
Topics
- Stated by source
- Earth and Environmental Sciences · Physics
- From keywords
- Chemistry · Earth & Environmental Science · Physics
- Inferred from text
- Climate change science 68% · Density functional theory 75%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Borealis | doi:10.5683/SP3/HGU01U | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3702 | enrichment · borealisdata ca | taxonomy-embedding@1.1.0 | title+keywords+description (68%) |
| concepts[field].dataverse_subject:earth-and-environmental-sciences | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · borealisdata ca | connector:borealisdata_ca@1.0.0 | /subjects |
| concepts[field].local:field:earth-environmental | mapping · borealisdata ca | connector:borealisdata_ca@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · borealisdata ca | connector:borealisdata_ca@1.0.0 | /subjects |
| concepts[method].local:method:dft | enrichment · borealisdata ca | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | |
| description | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | /description |
| publication_date | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | |
| title | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | /name |
| updated_date | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | |
| version_label | source · borealisdata ca | connector:borealisdata_ca@1.0.0 |