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Optimized ground-state structures of the dimer [(TT+)[VO2(HTAR)]]2 at the HF/3-21G theoretical level: (a) Structure D1, E1 = −6618.9481 a.u., G1 = −6617.7571 a.u., H1 = −6617.5383 a.u.; (b) Structure D2, E2 = −6618.9658 a.u., G2 = −6617.7737 a.u., H2 = −6617.5555 a.u.; (c) Structure D3, E3 = −6618.9454 a.u., G3 = −6617.7531 a.u., H3 = −6617.5359 a.u.
