PM6 direct semiempirical molecular-orbital Born-Oppenheimer MD plus imaginary-time electron/hole propagation
Water-filled periodic Fe-HHTP-MOF computational model · Model
EMPIRE PM6 periodic MD; spin-unrestricted broken-symmetry singlet; NVT Berendsen thermostat at 300 K for 5 ps with 0.5 fs steps; subsequent NVE charge-transport simulations; local electron affinity and ionization maps from EH5cube.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Local electron affinity contour level | 0 kcal mol^-1 | 0 kcal/mol | — | Caption Exact Reported | 18071 · Charge-Carrier Pathway Simulations · Figure 7C |
| Calculated electron transport pathMarked as a best value within this paper | continuous path through lattice via iron centers and connecting ligands | — | — | Text Qualitative | 18070 · Charge-Carrier Pathway Simulations · Figure 7B-C |
| Relative electron versus hole propagation distance | electron moves essentially twice as far as the hole | 2 relative ratio | essentially | Text Approximate | 18070 · Charge-Carrier Pathway Simulations · Figure 7 |
| Calculated hole transport path | discontinuous path with local charge centers largely on water clusters | — | — | Text Qualitative | 18070 · Charge-Carrier Pathway Simulations · Figure 7A-D |
| Local ionization energy contour level | 330 kcal mol^-1 = 14.3 eV | 14.3 eV | — | Caption Exact Reported | 18071 · Charge-Carrier Pathway Simulations · Figure 7D |
| PM6 MD simulation duration | 5 ps | 5 ps | — | Text Exact Reported | SI p.17 · Charge-carrier pathway simulations |
| PM6 MD time step | 0.5 fs | 0.5 fs | — | Text Exact Reported | SI p.17 · Charge-carrier pathway simulations |
| Charge density transport isocontour level | 1.2 x 10^-5 e-Bohr^-3 | 0.000012 e-Bohr^-3 | — | Caption Exact Reported | 18071 · Charge-Carrier Pathway Simulations · Figure 7 |