Reference data for propane-1-thiol and propane-2-thiol

Name: Reference data for propane-1-thiol and propane-2-thiol
Keywords: Microwave spectroscopy; ISM; complex organic chemistry

Song, Wentao ; Maris, Assimo ; Rivilla, Victor M. ; Sanz-Novo, Miguel ; Jimenez-Serra, Izaskun ; Evangelisti, Luca ; Melandri, Sonia (2026) Reference data for propane-1-thiol and propane-2-thiol. University of Bologna. DOI 10.6092/unibo/amsacta/9041. [Dataset]

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Licenza: Creative Commons: Attribuzione - Non commerciale - Non opere derivate 4.0 (CC BY-NC-ND 4.0)
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Abstract

The dataset reports reference data for propane-1-thiol and propane-2-thiol. It includes theoretical calculations, potential-energy scans, final spectroscopic-fit files, isotopologue data, and simulated rotational spectra at different temperatures. The fitting and prediction files are provided to support reproduction and reuse of the spectroscopic analysis.

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Autori

Autore	ORCID	Affiliazione	ROR
Song, Wentao	0000-0002-3267-710X	University of Bologna	01111rn36
Maris, Assimo	0000-0003-2644-0023	University of Bologna	01111rn36
Rivilla, Victor M.	0000-0002-2887-5859	Centro de Astrobiología (CAB)	038szmr31
Sanz-Novo, Miguel	0000-0001-9629-0257	Centro de Astrobiología (CAB)	038szmr31
Jimenez-Serra, Izaskun	0000-0003-4493-8714	Centro de Astrobiología (CAB)	038szmr31
Evangelisti, Luca	0000-0001-9119-1057	University of Bologna	01111rn36
Melandri, Sonia	0000-0002-0410-5833	University of Bologna	01111rn36