Potential energy surfaces and rovibrational line list for thioacrolein
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Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thioacrolein. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication Spectroscopic investigation of thioacrolein by variational and perturbational approaches (https://doi.org/10.1002/jcc.70343).
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Zenodo创建时间：
2026-02-23
