Data publication: B₁₂X₁₁(H₂)⁻: Exploring the limits of isotopologue selectivity of hydrogen adsorption
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Sample ORCA 4.2.1 input files (TXT);<br> atomic coordinates and NEB paths (XYZ);<br> vibration files (7-column XYZ) for publication T. Wulf, J. Warneke, T. Heine: <em>B₁₂X₁₁(H₂)⁻: exploring the limits of isotopologue selectivity of hydrogen adsorption</em>. RSC Advances, 11:46 (<strong>2021</strong>), 28466–28475, doi:10.1039/d1ra06322g
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Rodare创建时间：
2021-10-17
