Low-lying isomers of NaPb12 in its neutral, anionic, and dianonic charge states
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The following files are included:- The coordinates of the low-lying isomers of the NaPb12 compounds in its neutral, anionic and dianonic charge states computed at the PBE0-D4/Def2-TZVP level of theory. - The coordinates of the low-lying isomers of the CaPb12, [NiPb12]^{2-}, and [CoPb12]^{3-} computed at the PBE0-D4/Def2-TZVP level of theory.- The results of the search for low lying isomers of the NaPb12 compounds in its neutral, anionic and dianonic charge states computed with the PBE-D4/Def2-SVP approximation.
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Zenodo创建时间：
2026-10-29
