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Figure 6
MO contributing to the CT transition calculated at the cam-B3LYP/NLO-V// level. The ground state is represented by the HOMO and the excited state by the LUMO for all molecules. The transition energy (ΔE), oscillator strength (f) and change in the dipole moment (Δμ) are given in the inset. These values were used to estimate the CT contribution for the NLO response according to equation (4)[link].

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 71| Part 4| July 2015| Pages 416-426
doi:10.1107/S2052520615008859
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