Measurement evidence
Upgrading Structural Conjugation in Three-Dimensional Ni-Based Metal-Organic Frameworks for Promoting Electrical Conductivity and Specific Capacitance · Tai H., Ding W., Zhang X. et al. · Inorganic Chemistry · 2024 · 18083-18091
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
BPE ligand computational model · Model
B3LYP/6-31G using Gaussian 09W
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| BPE ligand Delta E_gapMarked as a best value within this paper | 4.28 eV | — | — | SI Table Exact Reported | S6 · Table S3 · Table S3 |
| BPE ligand HOMO | -6.47 eV | — | — | SI Table Exact Reported | S6 · Table S3 · Table S3 |
| BPE ligand LUMO | -2.19 eV | — | — | SI Table Exact Reported | S6 · Table S3 · Table S3 |
BPY ligand computational model · Model
B3LYP/6-31G using Gaussian 09W
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| BPY ligand Delta E_gap | 5.41 eV | — | — | SI Table Exact Reported | S6 · Table S3 · Table S3 |
| BPY ligand HOMO | -7.08 eV | — | — | SI Table Exact Reported | S6 · Table S3 · Table S3 |
| BPY ligand LUMO | -1.67 eV | — | — | SI Table Exact Reported | S6 · Table S3 · Table S3 |