Computational Modelling — Conjugated Copper–Catecholate Framework Electrodes for Efficient Energy Storage

Measurement evidence

Computational Modelling

Conjugated Copper–Catecholate Framework Electrodes for Efficient Energy Storage · Liu J., Zhou Y., Xie Z. et al. · Angewandte Chemie - International Edition · 2020 · 1081-1086

1 measurement group · 2 results

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

DFT molecular orbital calculation

Density functional theory

8OH-DBC ligand electrochemical control · Model

Calculated HOMO and LUMO of 8OH-DBC; method details not otherwise specified in extracted SI text.

Geometry: Molecular model.
Context: 8OH-DBC ligand model.
Measurement source: S5 · Section 4. Structure and DFT Calculation of 8OH-DBC · Figure S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
8OH-DBC calculated HOMO	HOMO = -4.82 eV	—	—	Caption Exact Reported	S5 · Section 4 · Figure S1
8OH-DBC calculated LUMO	LUMO = -1.10 eV	—	—	Caption Exact Reported	S5 · Section 4 · Figure S1