Figure 4.

Relaxation pathways obtained at ADC(2)/cc-pVDZ (a) and MS(12,12)-CASPT2(18,14)/cc-pVTZ (b, c) levels of theory. Green indicates the S₀, blue excited singlet states, and red triplet states. The numeric labels indicate the different geometries along the scan, as given in Figure 3 (and Table 1). The reaction coordinate is given by LIIC scan segments between the geometries indicated by the numerical labels. Colored squares indicate geometries that are shown in multiple panels. Note that the ADC(2) and MS-CASPT2 scans are based on different geometries, as given in Table S3.