Fig. 6: TD-DFT-calculated absorption spectra of 1Ag.
Electronic absorption spectra predicted by TD-DFT for LS and HS 1Ag and the photoluminescence emission spectrum at 270 K. The full width of the half-maximum is set to be 0.3 eV.
Fig. 6: TD-DFT-calculated absorption spectra of 1Ag. | Nature Communications
