cMOF Evidence Base
Computational Modelling — Investigation of charge transport and Schottky properties in a 1D Cd(II) coordination polymer featuring 9-anthracenecarboxylic acid

Measurement evidence

Computational Modelling

Investigation of charge transport and Schottky properties in a 1D Cd(II) coordination polymer featuring 9-anthracenecarboxylic acid · Hossain E., Sk R., Layek A. et al. · Polyhedron · 2026 · 117844

1 measurement group · 6 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFT using TURBOMOLE/Tmolx, B3LYP, def2-SVP; Cd with def2-ECP; COSMO solvent model

Density functional theory

CP1 DFT molecular model · Model

Geometry optimisation without symmetry constraints; cadmium radius set to 2.223 A for solvation cavity; MO analysis produced HOMO and LUMO energies.

Context
CP1 model system
Measurement source
3 · 2.5. DFT computation · Fig. 6; Fig. S7; Table S5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Al Fermi level in CP1 band diagramEF = -4.08 eV-4.08 eV—Visual Estimate
Exact Reported		S8 · Fig. S7 · Fig. S7
DFT HOMO-LUMO energy gapMarked as a best value within this paper2.65 eV2.65 eV—Text
Exact Reported		5 · 3.4. DFT HOMO-LUMO energy gap analysis · Fig. 6
HOMO energy-5.5156 eV-5.5156 eV—SI Table
Exact Reported		S7 · Table S5 · Table S5
HOMO-1 energy-5.6639 eV-5.6639 eV—SI Table
Exact Reported		S7 · Table S5 · Table S5
LUMO energy-2.8660 eV-2.866 eV—SI Table
Exact Reported		S7 · Table S5 · Table S5
LUMO+1 energy-2.3489 eV-2.3489 eV—SI Table
Exact Reported		S7 · Table S5 · Table S5