Quantum calculation parameters: (EHOMO), (ELUMO), (ΔE), (η), (σ), (χ), (ω) ΔN, and Δw.
| Code | H1 | H2 | H3 |
|---|---|---|---|
| Program | MS-Dmol6 | MS-Dmol6 | MS-Dmol6 |
| Method | DFT | DFT | DFT |
| Basis set | DNP (4.4) | DNP (4.4) | DNP (4.4) |
| Function | GGA-RPBE | GGA-RPBE | GGA-RPBE |
| E HOMO (ev) | −5.1422 | −5.2789 | −5.3527 |
| E LUMO (ev) | −3.3394 | −3.4795 | −3.4827 |
| ΔE = ELUMO − EHOMO | 1.80274 | 1.79942 | 1.86997 |
| η = ΔE/2 | 0.90137 | 0.89971 | 0.93499 |
| σ(S) = 1/η | 1.10942 | 1.11147 | 1.06953 |
| Pi = (EHOMO + ELUMO)/2 | −4.2408 | −4.3792 | −4.4177 |
| X = −Pi | 4.24086 | 4.37922 | 4.41777 |
| ΔNmax | 2.35246 | 2.43369 | 2.36247 |
| ΔN (FET) | 0.32126 | 0.24496 | 0.21510 |
| ω | 9.97642 | 10.6576 | 10.4368 |
| ε | 0.10024 | 0.09383 | 0.09581 |
| ΔE back-donation | −0.2253 | −0.2249 | −0.2337 |