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Structure of “Trojan horse”-type cluster [W18O56(HPIIIO3)2(H2O)2]8− (1 a) in solution, peanut-like Dawson cluster [W18O54(HPIIIO3)2]4− (2 a; proposed structure), and the classic Wells–Dawson cluster [W18O54(PVO4)2]6− (3 a). Energy values for the HOMO–LUMO gap (HLG) for compounds 1 a, 2 a, and 3 a are given in eV, and their frontier orbitals are shown in Figure S13. Atom colors: O=red; P=orange; W=dark gray; H=light gray.
