Potential energy surfaces and rovibrational line lists for beryllium dihydride

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 )本数据集包含针对水、二氢化铍及其氘代同位素异构体的势能与性质面的Molpro重启文件，以及文献《振转非共振拉曼光谱的高效自动化量子化学计算》（https://doi.org/10.1063/5.0087359）中报道的包含红外与拉曼强度的振转谱线列表。