Table 4.
Calculated Energy values of the molecules BEDT-TTF, 3B-, 2B- substituted C10H8S8 employing RHF, B3LYP and wB97XD methods by employing the cc-pVDZ basis set.
| Molecules parameters |
|
|
|
||||||
|---|---|---|---|---|---|---|---|---|---|
| B3LYP | wB97XD | RHF | B3LYP | wB97XD | RHF | B3LYP | wB97XD | RHF | |
| EHOMO (eV) | -4.77 | -6.68 | -7.07 | -5.20 | -1.02 | -7.34 | -5.06 | -6.94 | -7.25 |
| ELUMO (eV) | -0.96 | 0.90 | 2.89 | -2.81 | -7.07 | 0.56 | 2.75 | -0.96 | 0.59 |
| Ionization potential | 4.77 | 6.68 | 7.07 | 5.20 | 1.01 | 7.34 | 5.06 | 6.93 | 7.24 |
| Electron affinity | 0.96 | -0.90 | -2.89 | 2.81 | 7.07 | -0.56 | -2.75 | 0.96 | -0.59 |
| Energy gap (eV) | 3.81 | 7.58 | 9.96 | 2.39 | 6.04 | 7.9 | 2.31 | 5.97 | 7.83 |
| Electronegativity | 2.86 | 2.89 | 2.09 | 4.00 | 4.04 | 3.39 | 1.16 | 3.95 | 3.33 |
| Chemical potential | -2.86 | -2.89 | -2.09 | -4.00 | -4.04 | -3.39 | -1.16 | -3.95 | -3.33 |
| Global hardness | 1.91 | 3.79 | 4.98 | 1.20 | 3.02 | 3.95 | 1.16 | 2.98 | 3.92 |
| Chemical Softness | 0.52 | 0.26 | 0.20 | 0.84 | 0.33 | 0.25 | 0.87 | 0.34 | 0.26 |
| Electrophilicity | 2.14 | 1.10 | 0.44 | 6.70 | 2.69 | 1.46 | 0.58 | 2.61 | 1.41 |