B3LYP/LanL2DZ DFT and TDDFT using Gaussian 09
DFT coordination motif model of compound 1 · Model
Ground states optimised at B3LYP/LanL2DZ; vertical excitations by TDDFT in methanol using CPCM.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DFT HOMO-LUMO gap | DE = 2.6 eV | — | — | Text Rounded Reported | p003 · Density functional theory (DFT) and the band gap · Fig. 3 |
| HOMO energy | -5.27 | — | — | SI Table Exact Reported | p003 · Table S4 · Table S4 |
| key electronic transition | HOMO-2 -> LUMO+1 | — | — | SI Table Qualitative | p003 · Table S4 · Table S4 |
| LUMO energy | -2.67 | — | — | SI Table Exact Reported | p003 · Table S4 · Table S4 |