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/d1r...

Full description

Bibliographic Details
Main Author: Wulf, Toshiki
Format: Dataset
Language:English
Published: Rodare 2021
Subjects:
hydrogen adsorption,closo-dodecaborates,hydrogen isotopes,boron clusters
Heine
Orca
Online Access:https://dx.doi.org/10.14278/rodare.1208
https://rodare.hzdr.de/record/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 ...

Similar Items