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.

DipeptidesPhasesHOMO LUMO Energy gap

Sec-ValAqueous−6.3680−0.59355.7745
Gas−6.0967−0.87785.2189
Sec-LeuAqueous−6.3699−0.61715.7527
Gas−6.0828−0.86945.2134
Sec-AspAqueous−6.3840−0.89365.4904
Gas−6.1067−0.90095.2058
Sec-SerAqueous−6.3832−0.81115.5721
Gas−6.1454−0.95325.1922
Sec-GlnAqueous−6.3786−0.67135.7073
Gas−6.0784−0.82665.2518
Sec-HisAqueous−6.3826−0.91075.4719
Gas−6.1884−1.02665.1617
Sec-PylAqueous−6.3696−0.65255.7171
Gas−6.0512−0.79815.2532