ADF2018 BAND periodic DFT; PBE-D3-BJ geometry optimisation; HSE06 single-point calculations; STO basis sets.
TUB75 1x3x1 periodic DFT supercell · Model
1x3x1 periodic supercell; TZP STO basis for Cu, DZP STO basis for main group atoms; Gamma-point sampling; spin-polarised unrestricted Kohn-Sham DFT.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| average partial charge C Hirshfeld | -0.022 | -0.022 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| average partial charge Cu CM5 | 0.867 | 0.867 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| average partial charge Cu Hirshfeld | 0.536 | 0.536 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| average partial charge Cu Mulliken | 0.921 | 0.921 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| average partial charge Cu Voroni | 0.561 | 0.561 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| average partial charge H Hirshfeld | 0.039 | 0.039 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| average partial charge N Hirshfeld | -0.090 | -0.09 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| average partial charge O Hirshfeld | -0.331 | -0.331 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| average partial charge P Hirshfeld | 0.456 | 0.456 elementary charge | — | SI Table Exact Reported | 15 · Table S2 · Table S2 |
| DFT HOMO-LUMO gap | Eg = 1.77 eV | 1.77 eV | — | Text Exact Reported | 3 · main text |
| DFT exchange energy AFM minus FMMarked as a best value within this paper | Eex = EAFM - EFM = -37.3 meV | -37.3 meV | — | Text Exact Reported | 4 · main text |
| spin density isosurface level | 0.005 electrons per Angstrom3 | 0.005 electrons Angstrom-3 | — | Caption Exact Reported | 6 · caption · Figure 6 |