Potential energy surface and rovibrational line lists for thiopropynal
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Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiopropynal. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication Rovibrational calculations without model Hamiltonians: the infrared and microwave spectra of thiopropynal (https://doi.org/10.1002/qua.27378).
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Zenodo创建时间：
2024-04-03
