Density functional theory; PBE functional and Delley/DMol-style references cited in SI
8H2O@CuTCPP DFT proton-transfer model · Model
8H2O@CuTCPP model used to calculate proton injection and migration energy pathway
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Highest adjacent-water proton-transport barrier | 0.38 eV | 0.38 eV | — | Text Rounded Reported | 3 · Main text · Figure 2i; Figure S6 |
| DFT proton-transfer pathway labelled barriers/energy changes | -1.49, 0.13, -0.36, 0.13, 0.38, -0.81, 0.35, 0.27, 0.06, 0.10 eV | — | — | Figure Axis Rounded Reported | 4 · Figure · Figure S6 |
| Proton injection energy | proton injection releases -1.49 eV | -1.49 eV | — | Text Rounded Reported | 3 · Main text · Figure S6 |