Table 3.

HOMO, LUMO and SOMO orbital energies, HOMO-LUMO gap and the KID descriptors (all in eV) tested in the verification of the Koopmans-like behavior of the MN12SX density functional for the Discodermins A–H family of marine cyclodepsipeptides.

	HOMO	LUMO	SOMO	H-L Gap	J(I)	J(A)	J(HL)	$\Delta$SL
Discodermin A	−5.6567	−1.5755	−1.5356	4.0812	0.048	0.013	0.050	0.040
Discodermin B	−5.6589	−1.4055	−1.3577	4.2534	0.039	0.022	0.045	0.048
Discodermin C	−5.6347	−1.3674	−1.5245	4.2673	0.048	0.013	0.050	0.040
Discodermin D	−5.6793	−1.4667	−1.4257	4.2126	0.044	0.018	0.047	0.041
Discodermin E	−5.8352	−2.1002	−2.1114	3.7350	0.002	0.007	0.007	0.011
Discodermin F	−5.6423	−1.3260	−1.3223	4.3163	0.060	0.005	0.060	0.003
Discodermin G	−5.5677	−0.9766	−0.9822	4.5911	0.047	0.003	0.047	0.005
Discodermin H	−5.7182	−1.1391	−1.1123	4.5791	0.051	0.019	0.054	0.029