The Excited State and Charge Transfer of Two Nonfullerene Acceptors from First-Principles Many-Body Green’s Function Theory

Table 1

The RMSD results (in Å) of different structures compared with B3LYP and ωB97X-D configurations.

	B3LYP			ωB97X-D
	CAM-B3LYP	M06	ωB97X-D	CAM-B3LYP	M06	B3LYP
BTP-IC	0.15	0.52	0.57	0.47	0.68	0.57
BTP-IS	0.31	0.28	1.78	1.63	1.94	1.78