Diffraction Structure — Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications

Measurement evidence

Diffraction Structure

Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications · Mahmoudi Gahrouei M., Vlastos N., D'Souza R. et al. · Journal of Chemical Theory and Computation · 2024 · 3976-3992

1 measurement group · 4 results

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

Computed lattice parameters, selected bond lengths, selected bond angles, and total energies from SI tables

Zn3C6O6 monolayer model · Model

Computed structure parameters are tabulated for each model geometry and method, not experimental diffraction measurements.

Atmosphere: not_applicable
Geometry: periodic computational cells
Context: model_system
Measurement source: SI pp.2-13 and later SI text · Supporting Information · Tables S1-S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cd3C6O6 monolayer DFT lattice parameter a	a = 8.247 A	—	—	SI Table Exact Reported	SI text around Table S10 · Supporting Information · Table S10
Ni3(HITP)2 flat monolayer DFT lattice parameter a	a = 21.793 A	—	—	SI Table Exact Reported	SI p.8 · Supporting Information · Table S7
Zn3C6O6 monolayer DFT lattice parameter a	a = 7.743 A	—	—	SI Table Exact Reported	SI p.2 · Supporting Information · Table S1
Zn-NH-MOF monolayer DFT lattice parameter a	a = 12.515 A	—	—	SI Table Exact Reported	SI p.5 · Supporting Information · Table S4