Figure 1.

Comparison of computed (blue) and experimental (magenta) spectra of H₂S with the CVS-ADC(2)-x (a), TP-DFT (b), CVS-CC2 (c), CVS-CCSD (d), and CVS-CC3 (e) methods. Computed spectra are translated by the amount shown in the captions to align the main peak to the experiment. Vertical lines represent the calculated spectra, whereas the curves are the theoretical spectra broadened for lifetime and detector resolution effects to mimic the shape of the experimental spectrum closely as possible. The experimental spectrum is adapted with permission from Reynaud et al.⁸⁷ (copyright 1996 published by Elsevier B.V.).