The XYZ geometries were optimized at the level of ground-state density functional theory, as described in the main article, and are labeled according to the following convention:
COMPOUND_N_FUNC_A_B_C_BASIS_opt.xyz
Here, COMPOUND refers to the name of the system, N specifies the number of unpaired electrons, and FUNC denotes the density functional. The parameters A, B, and C correspond to the CAM values α, β, and γ, given to three-digit precision. BASIS designates the basis set, with svp indicating the def2-SVP basis set.

If, in addition to the above specifications, the label a1 appears, the geometry corresponds to the first excited state, optimized at the corresponding level of time-dependent density functional theory.
