Low-lying isomers of MB12 clusters, with M = Li, K, Be, Ca, Sc, Ti, Fe, Cu, Zn, Al, and P.
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资源简介：
This dataset contains the XYZ population files of doped B12 clusters, MB12 (M = Li, K, Be, Ca, Sc, Ti, Fe, Cu, Zn, Al, and P) computed at the PBE0/Def2-TZVP level of theory.
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Zenodo创建时间：
2026-06-29
