Potential energy surfaces and rovibrational line lists for thiirane
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https://zenodo.org/record/7781398
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资源简介：
Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiirane and its fully deuterated isotopologue. Rovibrational line list (ASCII) for both molecules obtained from RVCI calculations. Data refer to the publication Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue (https://doi.org/10.1016/j.saa.2023.123083).
创建时间：
2023-07-05
