Chemical Structure from Scientific Research
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The highest occupied (HONTO) (left) and lowest unoccupied (LUNTO) (right) NTOs (isovalue of 0.02) for the main contribution of the local exciton (LE) S 0 –S 3 (top) and charge transfer (CT) S 0 –S 5 (bottom) transitions of the DA-PBI4 array in THF.
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