Potential energy surfaces and rovibrational line lists for beryllium dihydride
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Molpro restart files of the potential energy and property surfaces for water and beryllium dihydride and its deuterated isotopologue. Rovibrational line lists containing infrared and Raman intensities as reported in "Efficient and Automated Quantum Chemical Calculation of Rovibrational Nonresonant Raman Spectra" ( https://doi.org/10.1063/5.0087359 )
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Zenodo创建时间：
2022-03-07
