. 2023 Nov 10;8(46):43792–43812. doi: 10.1021/acsomega.3c05665

Table 9. Calculated E_b of DF-R and DF-M1 to DF-M6 Molecules in the Gas Phase and Solvent along with the IC.

molecules	E_H–L (eV)	E_b (eV) gaseous	E_b (eV) solvent	IC
DF-R	2.41	0.38	0.50	0.68520
DF-M1	1.62	0.32	0.38	0.66975
DF-M2	1.63	0.29	0.39	0.67709
DF-M3	1.90	0.31	0.42	0.68424
DF-M4	1.99	0.30	0.42	0.68006
DF-M5	2.09	0.36	0.48	0.66852
DF-M6	2.13	0.34	0.46	0.67358

Table 9. Calculated Eb of DF-R and DF-M1 to DF-M6 Molecules in the Gas Phase and Solvent along with the IC.