September 16, 2021 Dataset Open Access

Wulf, Toshiki

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    <subfield code="a">&lt;p&gt;Sample ORCA 4.2.1 input files (TXT);&lt;br&gt;
atomic coordinates and NEB paths (XYZ);&lt;br&gt;
vibration files (7-column XYZ)&lt;/p&gt;

&lt;p&gt;for publication&lt;/p&gt;

&lt;p&gt;T. Wulf, J. Warneke, T. Heine: &lt;em&gt;B₁₂X₁₁(H₂)⁻: exploring the limits of isotopologue selectivity of hydrogen adsorption&lt;/em&gt;. RSC Advances, 11:46 (&lt;strong&gt;2021&lt;/strong&gt;), 28466&amp;ndash;28475, doi:10.1039/d1ra06322g&lt;/p&gt;</subfield>
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