Published March 3, 2022
| Version v1
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Potential energy surfaces and rovibrational line lists for beryllium dihydride
Description
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 )
Files
Files
(87.7 MB)
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md5:2a21c6ab9e9134744b44ac80f5c1ac5b
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24.7 MB | Download |
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md5:67224ede7e711839506977999c6c73ea
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19.0 MB | Download |
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md5:7f2bba392f2100db5a3e704491259256
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18.5 MB | Download |
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md5:d9f359a83ac0fbd4beb3b43398be8728
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22.4 MB | Download |
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md5:41a8e2e0578a103a80424cb0d3b123cb
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155.0 kB | Download |
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md5:1ae69bf116d3a3826889dc4ecfea6c7a
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2.9 MB | Download |
Additional details
References
- S. Erfort, M. Tschöpe, G. Rauhut, J. Chem. Phys (2022) https://doi.org/10.1063/5.0087359.