Dataset Open Access
{
"issued": {
"date-parts": [
[
2021,
9,
16
]
]
},
"language": "eng",
"abstract": "<p>Sample ORCA 4.2.1 input files (TXT);<br>\natomic coordinates and NEB paths (XYZ);<br>\nvibration files (7-column XYZ)</p>\n\n<p>for publication</p>\n\n<p>T. Wulf, J. Warneke, T. Heine: <em>B\u2081\u2082X\u2081\u2081(H\u2082)\u207b: exploring the limits of isotopologue selectivity of hydrogen adsorption</em>. RSC Advances, 11:46 (<strong>2021</strong>), 28466–28475, doi:10.1039/d1ra06322g</p>",
"id": "1208",
"title": "Data publication: B\u2081\u2082X\u2081\u2081(H\u2082)\u207b: Exploring the limits of isotopologue selectivity of hydrogen adsorption",
"type": "dataset",
"publisher": "Rodare",
"DOI": "10.14278/rodare.1208",
"author": [
{
"family": "Wulf, Toshiki"
}
]
}
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