view article

Figure 3
(a)/(c)/(e) UV and (b)/(d)/(f) simulated GW@PBE0 spectra of (a)/(b) com­pound I, (c)/(d) com­pound VI and (e)/(f) com­pound VII. On the UV spectra, numbers indicate zoomed areas. Comparison of the simulated GW@PBE0 spectrum (in blue) with the experimental PE spectrum (in purple) of com­pound I are highlighted (in (b)). Frontier orbitals of all three species are also visualized. Gaussian broadening of 0.2 eV was applied to the com­puted ionization energies to simulate the resolution of the experiment.

Volume 10| Part 1| January 2023| Pages 131-142
ISSN: 2052-2525