Structures, rate constants and spectroscopic information for the article: Laboratory spectroscopy, theoretical characterization, and astronomical search for syn-propenethial (CH2CHCHS)

Repository structure and data format The theoretical structures and associated metadata are provided in a compressed NumPy archive (.npz). Cartesian coordinates are reported in ångström (Å). The dataset can be loaded in Python as follows: import numpy as np data = np.load("ch2chchs.npz", allow_pickle=True) data["R"] # Cartesian coordinates of nuclei (Å) data["N"] # Number of atoms in each structure data["Z"] # Nuclear charges data["name"] # Structure names data["level_of_theory"] # Electronic-structure level of theory data["software_used"] # Software and interface used data["curator"] # Dataset curator and contact information data["doi"] # Dataset DOI data["date_of_creation"] # Date of creation The archive contains 12 molecular structures corresponding to stationary points and related species involved in the reaction mechanism Additional files The repository also includes a txt directory containing the calculated rate constants for the isomerization reactions. These plain-text files are self-explanatory and provide the kinetic data associated with the structures in the archive. Line lists used in the spectroscopic analysis are provided as files with the extension .lin