Table 2 Optimization energies, HOMO and LUMO energies, and their gap estimated in gas
Codes | Optimization Energy | Dipole moment | Polarizability (α) | HOMO (eV) | LUMO (eV) | HOMO-LUMO (\(\varDelta\)eV) |
|---|---|---|---|---|---|---|
7a | -1439.52 | 1.81 | 274.29 | -0.21 | -0.08 | 0.13 |
7b | -2063.07 | 6.03 | 325.85 | -0.22 | -0.11 | 0.11 |
7c | -2358.65 | 4.43 | 296.90 | -0.22 | -0.09 | 0.12 |
7d | -1938.40 | 3.01 | 300.32 | -0.21 | -0.09 | 0.12 |
7e | -1628.01 | 6.40 | 305.49 | -0.22 | -0.11 | 0.11 |
7f | -1643.94 | 6.36 | 312.42 | -0.22 | -0.12 | 0.10 |