Computational Modelling — Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993

29 measurement groups · 98 results

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

CASTEP Mulliken population/BOP and Bader charge analysis; optimised bond distances from SI

Density functional theory

Ba-IRMOF-993 computational model · Model

Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: SI p032-p034 · Tables S1-S2 · Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised M-O1 bond distance	2.579 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
Optimised M-O2 bond distance	2.586 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
M-O bond overlap population range	0.12-0.17	—	reported range	SI Table Range	SI p033-p034 · Table S2 · Table S2
Metal-site Bader charge	+1.6098 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2
Metal-site Mulliken effective charge	+1.41 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2

DFT electronic-structure calculation; TDOS/PDOS and bandgap analysis

Density functional theory

Ba-IRMOF-993 computational model · Model

PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16328-16330 · Electronic structure · Table 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated fundamental bandgap Eg	3.537 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE1g, VB maximum to IB minimum	1.734 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE2g, IB maximum to CB minimum	1.803 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4

VASP total-energy calculation of formation enthalpy from elements

Density functional theory

Ba-IRMOF-993 computational model · Model

Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16327-16328 · Energy of formation considerations · Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated formation enthalpy ΔH	-44.03 kJ mol-1	—	—	Table Exact Reported	16328 · Energy of formation considerations · Table 3

VASP periodic DFT, GGA-PBE/PAW; equation-of-state fitting for equilibrium lattice constant and bulk modulus

Density functional theory

Ba-IRMOF-993 computational model · Model

Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16325-16326 · Computational details; Structural optimization · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bulk modulus B0 from Universal EOS	9.11 GPa	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Pressure derivative B0 prime from Universal EOS	3.72	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Optimised cubic lattice constant a	30.13 Å	—	—	Table Exact Reported	16326 · Structural optimization · Table 1

CASTEP Mulliken population/BOP and Bader charge analysis; optimised bond distances from SI

Density functional theory

Be-IRMOF-993 computational model · Model

Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: SI p032-p034 · Tables S1-S2 · Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised M-O1 bond distance	1.638 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
Optimised M-O2 bond distance	1.686 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
M-O bond overlap population rangeMarked as a best value within this paper	0.37-0.39	—	reported range	SI Table Range	SI p033-p034 · Table S2 · Table S2
Metal-site Bader charge	+2.0 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2
Metal-site Mulliken effective charge	+1.14 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2

DFT electronic-structure calculation; TDOS/PDOS and bandgap analysis

Density functional theory

Be-IRMOF-993 computational model · Model

PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16328-16330 · Electronic structure · Table 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated fundamental bandgap Eg	3.553 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE1g, VB maximum to IB minimum	1.445 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE2g, IB maximum to CB minimum	2.108 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4

VASP total-energy calculation of formation enthalpy from elements

Density functional theory

Be-IRMOF-993 computational model · Model

Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16327-16328 · Energy of formation considerations · Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated formation enthalpy ΔH	-38.21 kJ mol-1	—	—	Table Exact Reported	16328 · Energy of formation considerations · Table 3

VASP periodic DFT, GGA-PBE/PAW; equation-of-state fitting for equilibrium lattice constant and bulk modulus

Density functional theory

Be-IRMOF-993 computational model · Model

Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16325-16326 · Computational details; Structural optimization · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bulk modulus B0 from Universal EOSMarked as a best value within this paper	20.45 GPa	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Pressure derivative B0 prime from Universal EOS	3.22	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Optimised cubic lattice constant a	24.938 Å	—	—	Table Exact Reported	16326 · Structural optimization · Table 1

CASTEP Mulliken population/BOP and Bader charge analysis; optimised bond distances from SI

Density functional theory

Ca-IRMOF-993 computational model · Model

Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: SI p032-p034 · Tables S1-S2 · Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised M-O1 bond distance	2.241 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
Optimised M-O2 bond distance	2.247 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
M-O bond overlap population range	0.15-0.18	—	reported range	SI Table Range	SI p033-p034 · Table S2 · Table S2
Metal-site Bader charge	+1.6213 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2
Metal-site Mulliken effective charge	+1.37 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2

DFT electronic-structure calculation; TDOS/PDOS and bandgap analysis

Density functional theory

Ca-IRMOF-993 computational model · Model

PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16328-16330 · Electronic structure · Table 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated fundamental bandgap Eg	3.593 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE1g, VB maximum to IB minimum	1.638 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE2g, IB maximum to CB minimum	1.955 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4

VASP total-energy calculation of formation enthalpy from elements

Density functional theory

Ca-IRMOF-993 computational model · Model

Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16327-16328 · Energy of formation considerations · Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated formation enthalpy ΔHMarked as a best value within this paper	-45.93 kJ mol-1	—	—	Table Exact Reported	16328 · Energy of formation considerations · Table 3

VASP periodic DFT, GGA-PBE/PAW; equation-of-state fitting for equilibrium lattice constant and bulk modulus

Density functional theory

Ca-IRMOF-993 computational model · Model

Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16325-16326 · Computational details; Structural optimization · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bulk modulus B0 from Universal EOS	12.11 GPa	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Pressure derivative B0 prime from Universal EOS	2.01	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Optimised cubic lattice constant a	28.306 Å	—	—	Table Exact Reported	16326 · Structural optimization · Table 1

CASTEP Mulliken population/BOP and Bader charge analysis; optimised bond distances from SI

Density functional theory

Cd-IRMOF-993 computational model · Model

Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: SI p032-p034 · Tables S1-S2 · Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised M-O1 bond distance	2.2 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
Optimised M-O2 bond distance	2.161 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
M-O bond overlap population range	0.22-0.24	—	reported range	SI Table Range	SI p033-p034 · Table S2 · Table S2
Metal-site Bader charge	+1.3286 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2
Metal-site Mulliken effective charge	+1.37 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2

DFT electronic-structure calculation; TDOS/PDOS and bandgap analysis

Density functional theory

Cd-IRMOF-993 computational model · Model

PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16328-16330 · Electronic structure · Table 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated fundamental bandgap Eg	3.47 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE1g, VB maximum to IB minimum	1.663 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE2g, IB maximum to CB minimum	1.807 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4

VASP total-energy calculation of formation enthalpy from elements

Density functional theory

Cd-IRMOF-993 computational model · Model

Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16327-16328 · Energy of formation considerations · Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated formation enthalpy ΔH	-23.25 kJ mol-1	—	—	Table Exact Reported	16328 · Energy of formation considerations · Table 3

VASP periodic DFT, GGA-PBE/PAW; equation-of-state fitting for equilibrium lattice constant and bulk modulus

Density functional theory

Cd-IRMOF-993 computational model · Model

Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16325-16326 · Computational details; Structural optimization · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bulk modulus B0 from Universal EOS	12.63 GPa	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Pressure derivative B0 prime from Universal EOS	5.71	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Optimised cubic lattice constant a	27.934 Å	—	—	Table Exact Reported	16326 · Structural optimization · Table 1

CASTEP Mulliken population/BOP and Bader charge analysis; optimised bond distances from SI

Density functional theory

Mg-IRMOF-993 computational model · Model

Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: SI p032-p034 · Tables S1-S2 · Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised M-O1 bond distance	1.958 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
Optimised M-O2 bond distance	1.962 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
M-O bond overlap population range	0.24-0.25	—	reported range	SI Table Range	SI p033-p034 · Table S2 · Table S2
Metal-site Bader charge	+2.0 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2
Metal-site Mulliken effective charge	+1.69 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2

DFT electronic-structure calculation; TDOS/PDOS and bandgap analysis

Density functional theory

Mg-IRMOF-993 computational model · Model

PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16328-16330 · Electronic structure · Table 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated fundamental bandgap Eg	3.618 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE1g, VB maximum to IB minimum	1.575 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE2g, IB maximum to CB minimum	2.043 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4

VASP total-energy calculation of formation enthalpy from elements

Density functional theory

Mg-IRMOF-993 computational model · Model

Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16327-16328 · Energy of formation considerations · Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated formation enthalpy ΔH	-38.74 kJ mol-1	—	—	Table Exact Reported	16328 · Energy of formation considerations · Table 3

VASP periodic DFT, GGA-PBE/PAW; equation-of-state fitting for equilibrium lattice constant and bulk modulus

Density functional theory

Mg-IRMOF-993 computational model · Model

Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16325-16326 · Computational details; Structural optimization · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bulk modulus B0 from Universal EOS	15.15 GPa	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Pressure derivative B0 prime from Universal EOS	3.73	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Optimised cubic lattice constant a	26.702 Å	—	—	Table Exact Reported	16326 · Structural optimization · Table 1

CASTEP Mulliken population/BOP and Bader charge analysis; optimised bond distances from SI

Density functional theory

Sr-IRMOF-993 computational model · Model

Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: SI p032-p034 · Tables S1-S2 · Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised M-O1 bond distance	2.404 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
Optimised M-O2 bond distance	2.41 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
M-O bond overlap population range	0.14-0.19	—	reported range	SI Table Range	SI p033-p034 · Table S2 · Table S2
Metal-site Bader charge	+1.6225 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2
Metal-site Mulliken effective charge	+1.42 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2

DFT electronic-structure calculation; TDOS/PDOS and bandgap analysis

Density functional theory

Sr-IRMOF-993 computational model · Model

PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16328-16330 · Electronic structure · Table 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated fundamental bandgap EgMarked as a best value within this paper	3.651 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE1g, VB maximum to IB minimum	1.698 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE2g, IB maximum to CB minimum	1.953 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4

VASP total-energy calculation of formation enthalpy from elements

Density functional theory

Sr-IRMOF-993 computational model · Model

Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16327-16328 · Energy of formation considerations · Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated formation enthalpy ΔH	-44.37 kJ mol-1	—	—	Table Exact Reported	16328 · Energy of formation considerations · Table 3

VASP periodic DFT, GGA-PBE/PAW; equation-of-state fitting for equilibrium lattice constant and bulk modulus

Density functional theory

Sr-IRMOF-993 computational model · Model

Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16325-16326 · Computational details; Structural optimization · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bulk modulus B0 from Universal EOS	10.58 GPa	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Pressure derivative B0 prime from Universal EOS	3.03	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Optimised cubic lattice constant a	29.189 Å	—	—	Table Exact Reported	16326 · Structural optimization · Table 1

CASTEP Mulliken population/BOP and Bader charge analysis; optimised bond distances from SI

Density functional theory

Zn-IRMOF-993 computational model · Model

Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: SI p032-p034 · Tables S1-S2 · Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised M-O1 bond distance	1.969 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
Optimised M-O2 bond distance	1.949 Å	—	—	SI Table Exact Reported	SI p032 · Table S1 · Table S1
M-O bond overlap population range	0.27-0.30	—	reported range	SI Table Range	SI p033-p034 · Table S2 · Table S2
Metal-site Bader charge	+1.3937 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2
Metal-site Mulliken effective charge	+1.4 e	—	—	SI Table Exact Reported	SI p033-p034 · Table S2 · Table S2

DFT electronic-structure calculation; TDOS/PDOS and bandgap analysis

Density functional theory

Zn-IRMOF-993 computational model · Model

PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16328-16330 · Electronic structure · Table 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated fundamental bandgap Eg	3.594 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE1g, VB maximum to IB minimum	1.584 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4
Intermediate-band gap IE2g, IB maximum to CB minimum	2.01 eV	—	—	Table Exact Reported	16330 · Electronic structure · Table 4

VASP total-energy calculation of formation enthalpy from elements

Density functional theory

Zn-IRMOF-993 computational model · Model

Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16327-16328 · Energy of formation considerations · Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated formation enthalpy ΔH	-26.85 kJ mol-1	—	—	Table Exact Reported	16328 · Energy of formation considerations · Table 3

CASTEP optical-property calculation from dielectric function

Density functional theory

Zn-IRMOF-993 computational model · Model

Frequency-dependent dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, loss function, and absorption calculated for Zn-IRMOF-993 and compared with related Zn-MOFs.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16332-16333 · Band structure and optical properties · Figure 7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Absorption band onset	1.6 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Absorption peak energy	16.03 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Absorption peak energy	6.69 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Imaginary dielectric-function peak energy	ca. 15.37 eV	—	—	Text Approximate	16333 · Band structure and optical properties · Figure 7
Imaginary dielectric-function peak energy	ca. 5.30 eV	—	—	Text Approximate	16333 · Band structure and optical properties · Figure 7
Energy-loss-function major peak energy	18.48 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Energy-loss-function peak energy	7.08 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Real optical conductivity major peak energy	15.50 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Real optical conductivity minor peak energy	5.49 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Real optical conductivity minor peak energy	6.55 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Reflectivity peak energy	3.04 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Reflectivity peak energy	5.09 eV	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Reflectivity at infinite wavelength R(0)	0.030378	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7
Refractive index at infinite wavelength	1.4225	—	—	Text Exact Reported	16333 · Band structure and optical properties · Figure 7

VASP periodic DFT, GGA-PBE/PAW; equation-of-state fitting for equilibrium lattice constant and bulk modulus

Density functional theory

Zn-IRMOF-993 computational model · Model

Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.

Atmosphere: not applicable; in silico
Geometry: none
Context: pristine computational framework model
Measurement source: 16325-16326 · Computational details; Structural optimization · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Bulk modulus B0 from Universal EOS	15.87 GPa	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Pressure derivative B0 prime from Universal EOS	6.44	—	—	Table Exact Reported	16326 · Structural optimization · Table 1
Optimised cubic lattice constant a	26.674 Å	—	—	Table Exact Reported	16326 · Structural optimization · Table 1