Data publication: B₁₂X₁₁(H₂)⁻: Exploring the limits of isotopologue selectivity of hydrogen adsorption
Sample ORCA 4.2.1 input files (TXT); atomic coordinates and NEB paths (XYZ); vibration files (7-column XYZ) for publication T. Wulf, J. Warneke, T. Heine: B₁₂X₁₁(H₂)⁻: exploring the limits of isotopologue selectivity of hydrogen adsorption. RSC Advances, 11:46 (2021), 28466–28475, doi:10.1039/d1ra06...
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Format: | Dataset |
Language: | English |
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2021
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Online Access: | https://rodare.hzdr.de/record/1208 https://doi.org/10.14278/rodare.1208 |
Summary: | Sample ORCA 4.2.1 input files (TXT); atomic coordinates and NEB paths (XYZ); vibration files (7-column XYZ) for publication T. Wulf, J. Warneke, T. Heine: B₁₂X₁₁(H₂)⁻: exploring the limits of isotopologue selectivity of hydrogen adsorption. RSC Advances, 11:46 (2021), 28466–28475, doi:10.1039/d1ra06322g |
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