Quantum calculation parameters: highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap (ΔE), global hardness (η), softness (σ), electronegativity (χ), global electrophilicity (ω), ΔN, and Δw.
| Code | H4 | H5 | H6 |
| 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) | −5.24731 | −5.13616 | −4.56568 |
| E LUMO (eV) | −3.29443 | −2.96602 | −3.16616 |
| ΔE = ELUMO − EHOMO | 1.95288 | 2.17013 | 1.39953 |
| η = ΔE/2 | 0.97644 | 1.08507 | 0.69976 |
| σ(S) = 1/η | 1.02413 | 0.92160 | 1.42905 |
| Pi = (EHOMO + ELUMO)/2 | −4.27087 | −4.05109 | −3.86592 |
| X = −Pi | 4.27087 | 4.05109 | 3.86592 |
| ΔNmax | 2.18695 | 1.86674 | 2.76230 |
| ΔN (FET) | 0.28119 | 0.35432 | 0.68172 |
| ω | 9.34019 | 7.56235 | 10.67884 |
| ε | 0.10706 | 0.13223 | 0.09364 |
| ΔE back-donation | −0.24411 | −0.27127 | −0.17494 |