In 3T-c, the ST gap becomes as negative as -0.24 eV, while in 3T-d, without the central borazine core, the ST gap reaches a substantial negative value of -0.7 eV. This implies that the triangulene structure itself is not required to observe ST inversion, as also demonstrated with smaller 2T triangulenes in Ref. 11. Furthemore, if we think to the two starting dyes, 3T-a and 3T-b in Fig. , it is evident that ST inversion is favored when pyrrole nitrogen atoms are directly connected to the central boron atom and the on-site energy of the central boron is more positive. We obtained similar results using two substantially higher values for the boron site-energy ε B =14 eV and 20 eV (see SI Section S3). proaches are typically used. However, due to their high computational cost, these methods are poorly suited to being used for exploratory studies. Therefore, it is logical to resort to the PPP model, the simplest framework that enables the description of interacting electrons in π-conjugated systems. Due to its simplicity, the PPP model is also well-suited for studying the impact of higher-order excited configurations in ST inversion.