Table 2.
The DFT calculated EHOMO, ELUMO, Eg, IP, and EA values of the peptides GP1–GP12.
| Peptides | EHOMO | ELUMO | Eg | IP | EA |
|---|---|---|---|---|---|
| GP1 | − 5.23 (− 5.07) | − 1.56 (− 1.49) | 3.67 (3.85) | 5.23 (5.07) | 1.56 (1.49) |
| GP2 | − 5.21 (− 5.09) | − 1.36 (− 1.32) | 3.85 (3.77) | 5.21 (5.09) | 1.36 (1.32) |
| GP3 | − 5.07 (− 4.93) | − 1.38 (− 1.33) | 3.68 (3.60) | 5.07 (4.93) | 1.38 (1.33) |
| GP4 | − 5.12 (− 4.84) | − 1.48 (− 1.25) | 3.64 (3.61) | 5.12 (4.84) | 1.48 (1.25) |
| GP5 | − 5.07 (− 4.85) | − 1.42 (− 1.27) | 3.65 (3.58) | 5.07 (4.85) | 1.42 (1.27) |
| GP6 | − 5.35 (− 4.90) | − 1.43 (− 1.32) | 3.92 (3.60) | 5.35 (4.90) | 1.43 (1.32) |
| GP7 | − 5.30 (− 5.17) | − 1.47 (− 1.48) | 3.63 (3.69) | 5.05 (5.17) | 1.42 (1.48) |
| GP8 | − 5.06 (− 4.88) | − 1.42 (− 1.31) | 3.63 (3.57) | 5.30 (4.88) | 1.47 (1.31) |
| GP9 | − 4.98 (− 4.80) | − 1.47 (− 1.43) | 3.51 (3.37) | 4.98 (4.80) | 1.47 (1.43) |
| GP10 | − 5.017 (− 4.80) | − 1.45 (− 1.28) | 3.56 (3.51) | 5.02 (4.80) | 1.45 (1.28) |
| GP11 | − 5.35 (− 5.17) | − 1.43 (− 1.42) | 3.91 (3.75) | 5.35 (5.17) | 1.43 (1.42) |
| GP12 | − 4.88 (− 4.74) | − 1.50 (− 1.58) | 3.38 (3.16) | 4.88 (4.74) | 1.50 (1.58) |
All the energy units are in eV. In parentheses value calculated by BLYP methods.