Scientific Reports

Table 1 Energies (in eV) of the frontier orbitals and HOMO–LUMO gap for the doped fullerenes and its percentual variation upon complexation of CBZ (\(\Delta {\text{E}}_{g} \,in \%\)) as determined at the M06L/6-31G(d)//wB97XD/6-31G(d) level of theory.

From: Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments

Molecules	M06L/6− 31G(d)
	Vacuum				Water
	\({\text{E}}_{{\text{H}}}\)	\({\text{E}}_{L}\)	\({\text{E}}_{g}\)	\(\Delta {\text{E}}_{g}\)	\({\text{E}}_{{\text{H}}}\)	\({\text{E}}_{L}\)	\({\text{E}}_{g}\)	\(\Delta {\text{E}}_{g}\)
CBZ	− 5.270	− 1.865	3.405	–	− 5.486	− 1.957	3.529	–
C₅₉B	− 5.219	− 3.637	1.583	− 16.855	− 5.103	− 3.518	1.585	− 16.731
C₅₉Al	− 4.960	− 3.499	1.461	− 23.245	− 4.847	− 3.428	1.419	− 25.411
C₅₉Ga	− 5.011	− 3.539	1.472	− 22.674	− 4.891	− 3.449	1.442	− 24.210
C₆₀	− 5.542	− 3.638	1.903	–	− 5.420	− 3.517	1.903	–
C₅₉Si	− 5.381	− 3.989	1.392	− 26.862	− 5.233	− 3.835	1.398	− 26.541
C₅₉Ge	− 5.313	− 4.083	1.230	− 35.397	− 5.293	− 3.963	1.331	− 30.073
C₅₉P	− 4.776	− 3.660	1.116	− 41.358	− 4.776	− 3.659	1.118	− 41.270
C₅₉N	− 4.268	− 3.704	0.564	− 70.364	− 4.123	− 3.572	0.552	− 71.000

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