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The selected top-view configurations for cross-stacking dimers of thymine (T) and cytosine (C) with (5,5) and (10,0), predicted with MPWB1K/cc-pVDZ. C+(5,5)_S1 represents the stacking configuration S1 of C with (5,5), and so on. The numbers in parentheses are binding energies in gas phase. A red ball stands for oxygen atom, blue for nitrogen, gray for carbon and white for hydrogen atoms.
