DFT optimization and frontier molecular orbital calculation
optimized asymmetric-unit computational model of compound 1 · Model
Gas-phase geometry of Zn-CP/asymmetric unit optimized using SCXRD coordinates in Gaussian 09 with B3LYP and LanL2DZ basis set for all elements including Zn; TDDFT transitions and frequency checks reported in SI.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| HOMO energy | -7.06 eV | — | — | Text Exact Reported | rendered page 3 / article p.19939 · DFT Computational Study · Figure 3 |
| DFT HOMO-LUMO gap | 4.07 eV | — | — | Text Exact Reported | rendered page 3 / article p.19939 · DFT Computational Study · Figure 3 |
| HOMO-1 energy | -7.11 eV | — | — | SI Table Exact Reported | rendered page 16 / SI p.S16 · Table S3 · Table S3 |
| HOMO-2 energy | -7.22 eV | — | — | SI Table Exact Reported | rendered page 16 / SI p.S16 · Table S3 · Table S3 |
| HOMO-3 energy | -7.28 eV | — | — | SI Table Exact Reported | rendered page 16 / SI p.S16 · Table S3 · Table S3 |
| HOMO-4 energy | -7.36 eV | — | — | SI Table Exact Reported | rendered page 16 / SI p.S16 · Table S3 · Table S3 |
| HOMO-5 energy | -7.43 eV | — | — | SI Table Exact Reported | rendered page 16 / SI p.S16 · Table S3 · Table S3 |
| LUMO energy | -2.99 eV | — | — | Text Exact Reported | rendered page 3 / article p.19939 · DFT Computational Study · Figure 3 |
| LUMO+1 energy | -2.95 eV | — | — | SI Table Exact Reported | rendered page 17 / SI p.S17 · Table S3 · Table S3 |
| LUMO+2 energy | -2.88 eV | — | — | SI Table Exact Reported | rendered page 17 / SI p.S17 · Table S3 · Table S3 |
| LUMO+3 energy | -2.85 eV | — | — | SI Table Exact Reported | rendered page 17 / SI p.S17 · Table S3 · Table S3 |
| LUMO+4 energy | -2.62 eV | — | — | SI Table Exact Reported | rendered page 17 / SI p.S17 · Table S3 · Table S3 |
| LUMO+5 energy | -2.17 eV | — | — | SI Table Exact Reported | rendered page 17 / SI p.S17 · Table S3 · Table S3 |