Potential energy surfaces and rovibrational line lists for propynal
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Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of propynal. Line list (ASCII) for propynal obtained from RVCI calculations. Data refer to the publication "A theoretical study of propynal under interstellar conditions and beyond, covering low frequency infrared spectra, spectroscopic constants and hot bands" (https://doi.org/10.1093/mnras/stad251 ).
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Zenodo创建时间：
2023-01-24
