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In Fig., the Vdd shown were calculated using Eq. with boxes of varying lengths, while the lengths in other two dimension were kept at 16 and 8 Å. V dd vac is the corresponding dipole interaction energy without the dielectric box (in a vacuum). The donor and acceptor dipoles were set to 1 D, and they were placed at 4 Å outside the box, aligned along an axis at the center of the box. The dielectric constant inside the box, ε2, was 2.5 and that for the outside region was unity.
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