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. 2017 Mar 9;7:121. doi: 10.1038/s41598-017-00124-9

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© The Author(s) 2017

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(a) Dyson orbitals of a typical valence state, s SAMO, p SAMO and d SAMO states of Ho₃N@C₈₀ with an isocontour of 0.002|e|/Å. (b) Charge density of the Dyson orbitals of panel a. (c) Density of SAMO states as a function of the excitation energy. The electronic states and Dyson orbitals have been computed in TDDFT at the LC-BLYP/6–31G(d) + ECP56MWB/7s6p5d for Ho + Bq (6–31(6+)G(d)) level for Ho₃N@C₈₀’s lowest energy isomer shown in the inset.