Figure 4.

a/b) Atomic electron/hole (red/blue circles) difference populations for the singlet and triplet states involved in the major/minor ISC pathways, relative contributions of both pathways after 500 fs, and average spin‐orbit coupling (SOC) matrix elements between the respective singlet and triplet states. ΔDiff is the difference between the electron/hole difference populations of the respective singlet‐triplet state pair. c) Natural transition orbitals describing the excited states involved in the ISC pathways—for illustration purposes only (read section S2.3 in the Supporting Information).