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Total spin density plot of C-6H2O•− at different times during MD simulation: (a) 0 fs (initial optimized starting structure for simulation), (b) 10–14 fs, (c) 15–20 fs, and (d) fully optimized structure. Structure (d) is stabilized by −0.64 eV over structure (a). Reprinted with permission from reference [72]. Copyright, 2016, American Chemical Society.
