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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Bibliographic Details
Main Author: Wulf, Toshiki
Format: Dataset
Language:English
Published: 2021
Subjects:
Online Access:https://rodare.hzdr.de/record/1208
https://doi.org/10.14278/rodare.1208
Description
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