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The above results in Table are at PBE/DNP unless they are mentioned
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The above results in Table are at PBE/DNP unless they are mentioned.
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37
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74549217380
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In Table the NICS at GIAO-HF/6-31G(d)//B3LYP/6-31G(d). See supplementary material Ref. for detailed energetics, H-L gaps, curvatures, NICS, diameters, bond distances, number of bond types, frequencies, and Cartesian coordinates calculated at PBE/DNP and B3LYP/6-31G(d) of all the clusters considered here.
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In Table the NICS at GIAO-HF/6-31G(d)//B3LYP/6-31G(d). See supplementary material Ref. for detailed energetics, H-L gaps, curvatures, NICS, diameters, bond distances, number of bond types, frequencies, and Cartesian coordinates calculated at PBE/DNP and B3LYP/6-31G(d) of all the clusters considered here.
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