Dataset Open Access
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
Name | Size | |
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B12X11-H2.zip
md5:1e65f959cb353500623a4d1a2ea47bdd |
2.3 MB | Download |
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Data volume | 345.0 MB | 345.0 MB |
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