cMOF Evidence Base
Computational Modelling — Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework

Measurement evidence

Computational Modelling

Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework · Wang L., Daru A., Jangid B. et al. · Journal of the American Chemical Society · 2024 · 12063-12073

2 measurement groups · 32 results

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

Periodic DFT with VASP 6.4.0; HSE06-D3BJ

Density functional theory

Fe3(THT)2 PBC-DFT comparison model systems · Model

Fe3(THT)2 calculated at the same level of theory as Ni3(THT)2 for comparison

Atmosphere
gas-phase periodic model
Geometry
single unit cell
Context
model system
Measurement source
6 · Computational Modeling · Figure 6; Table S9
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Fe3(THT)2 BS7h relative electronic energyMarked as a best value within this paper0.0 kcal/mol——SI Table
Exact Reported		20 · Computational Studies · Table S9
Fe3(THT)2 BS7h absolute electronic energy-529.96998 eV——SI Table
Exact Reported		20 · Computational Studies · Table S9
Fe3(THT)2 BS7h total spin density2.336——SI Table
Exact Reported		20 · Computational Studies · Table S9
Fe3(THT)2 BS8h relative electronic energy0.35 kcal/mol——SI Table
Exact Reported		20 · Computational Studies · Table S9
Fe3(THT)2 BS8h absolute electronic energy-529.95468 eV——SI Table
Exact Reported		20 · Computational Studies · Table S9
Fe3(THT)2 BS8h total spin density6.987——SI Table
Exact Reported		20 · Computational Studies · Table S9
Fe3(THT)2 spin-density locationmostly located at Fe centers——Text
Qualitative		6 · Computational Modeling · Figure 6

Periodic DFT with VASP 6.4.0; HSE06-D3BJ and PBE+U/PBE-D3BJ

Density functional theory

Ni3(THT)2 PBC-DFT model systems · Model

single unit cell; plane-wave cutoff 520 eV; normal pseudopotential; HSE06-D3BJ geometry and band structure; PBE+U with U=4 eV and J=0 eV; 1x1x7 and 3x3x23 Gamma-centred k-point grids

Atmosphere
gas-phase periodic model
Geometry
single unit cell and double-stack model
Context
model system
Measurement source
8 · Computational Methods · Figure 5; Tables S6-S8, S10
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Ni3(THT)2 BS2h Fermi energyEF = -1.19 eV——Caption
Rounded Reported		5 · Computational Modeling · Figure 5
Ni3(THT)2 BS6h Fermi energyEF = -1.28 eV——Caption
Rounded Reported		5 · Computational Modeling · Figure 5
Ni3(THT)2 double-stack BS2h-double relative energy0.0 kcal/mol——SI Table
Exact Reported		24 · Computational Studies · Table S10
Ni3(THT)2 double-stack BS2h-double total spin density0.002——SI Table
Exact Reported		24 · Computational Studies · Table S10
Ni3(THT)2 double-stack BS6h-double relative energy0.5 kcal/mol——SI Table
Exact Reported		24 · Computational Studies · Table S10
Ni3(THT)2 double-stack BS6h-double total spin density0.649——SI Table
Exact Reported		24 · Computational Studies · Table S10
Ni3(THT)2 double-stack BS6h'-double relative energy5.3 kcal/mol——SI Table
Exact Reported		24 · Computational Studies · Table S10
Ni3(THT)2 double-stack BS6h'-double total spin density1.378——SI Table
Exact Reported		24 · Computational Studies · Table S10
Ni3(THT)2 BS2h relative electronic energyMarked as a best value within this paper0.0 kcal/mol——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS2h absolute electronic energy-514.880053 eV——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS2h total spin density0.002——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h relative electronic energy0.75 kcal/mol——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h absolute electronic energy-514.847673 eV——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h total spin density0.606——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h' relative electronic energy2.82 kcal/mol——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h' absolute electronic energy-514.75765 eV——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h' total spin density1.383——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h'' relative electronic energy9.87 kcal/mol——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h'' absolute electronic energy-514.45212 eV——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h'' total spin density2.766——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h''' relative electronic energy22.91 kcal/mol——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h''' absolute electronic energy-513.88645 eV——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 BS6h''' total spin density4.176——SI Table
Exact Reported		19 · Computational Studies · Table S7
Ni3(THT)2 spin-density locationmainly localized on ligand in contrast to Fe——Text
Qualitative		6 · Computational Modeling · Figure 5
Calculated BS2h visible band gapabsence of a visible band gap——Text
Qualitative		6 · Computational Modeling · Figure 5; Figure S20