. 2021 Aug 11;143(33):13281–13291. doi: 10.1021/jacs.1c06125

Table 2. Self-Assembly Free Energy (ΔG_bind,n–1^solv, in kJ mol^–1) Estimated for the Two Most Stable Aggregates of 2 in n-Hexane and Toluene Solution at the GFN2-xTB/GBSA Level.

aggregate	ΔG_bind,n–1^n–hexane	ΔG_bind,n–1^toluene
2A₅	–19.63	–24.94
2B₅	–27.93	–24.35

Table 2. Self-Assembly Free Energy (ΔGbind,n–1solv, in kJ mol–1) Estimated for the Two Most Stable Aggregates of 2 in n-Hexane and Toluene Solution at the GFN2-xTB/GBSA Level.