Nearest-Neighbor Interactions and Their Influence on the Structural Aspects of Dipeptides

Table 8

HOMO and LUMO energies (eV) and their energy gaps for the dipeptides at B3LYP/6-311++G(d,p) level in gas and aqueous phase.

Dipeptides	Phases	HOMO	LUMO	Energy gap
Sec-Val	Aqueous	−6.3680	−0.5935	5.7745
	Gas	−6.0967	−0.8778	5.2189
Sec-Leu	Aqueous	−6.3699	−0.6171	5.7527
	Gas	−6.0828	−0.8694	5.2134
Sec-Asp	Aqueous	−6.3840	−0.8936	5.4904
	Gas	−6.1067	−0.9009	5.2058
Sec-Ser	Aqueous	−6.3832	−0.8111	5.5721
	Gas	−6.1454	−0.9532	5.1922
Sec-Gln	Aqueous	−6.3786	−0.6713	5.7073
	Gas	−6.0784	−0.8266	5.2518
Sec-His	Aqueous	−6.3826	−0.9107	5.4719
	Gas	−6.1884	−1.0266	5.1617
Sec-Pyl	Aqueous	−6.3696	−0.6525	5.7171
	Gas	−6.0512	−0.7981	5.2532