Datasets:
Entalpic
/
Catalysis_Hub_reactions_dataset

Dataset card Data Studio Files Community
1
publication
string
equation
string
reaction_energy
float64
activation_energy
string
dftCode
string
dftFunctional
string
facet
string
sites
string
other_structure
list
other_structure_energy
list
reactant_slab
list
reactant_slab_energy
list
product_slab
list
product_slab_energy
list
reactant_molecule
list
reactant_molecule_energy
list
product_molecule
list
product_molecule_energy
list
reactant_adslab
list
reactant_adslab_energy
list
product_adslab
list
product_adslab_energy
list
reactant_other
list
reactant_other_energy
list
product_other
list
product_other_energy
list
DheerNitrogenase2025
0.5H2(g) + N2(g) + * -> N2H*
0.928414
V-u2s
[]
[]
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[ -160.86147558 ]
[]
[]
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[ -6.98952052, -16.29611926 ]
[]
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[ -179.72394134 ]
[]
[]
[]
[]
DheerNitrogenase2025
H2S(g) - 0.5H2(g) + * -> HS*
-1.363409
V-u2s
[]
[]
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[ -160.86147558 ]
[]
[]
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[ -169.98143015 ]
[]
[]
[]
[]
DheerNitrogenase2025
H2(g) + 0.5N2(g) + * -> NH2*
-1.818856
V-u2s
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DheerNitrogenase2025
0.5H2(g) + * -> H*
-0.421321
V-u2s
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[ -164.77755691 ]
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[]
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DheerNitrogenase2025
N2(g) + * -> N2*
-0.102958
V-u2S
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DheerNitrogenase2025
0.5H2(g) + 0.5N2(g) + * -> NH*
-0.042369
V-u2S
[]
[]
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[ -174.7289269 ]
[]
[]
[]
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DheerNitrogenase2025
H2S(g) + 0.5H2(g) + 0.5N2(g) + * -> HSNH2*
-0.90387
V-u2S
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DheerNitrogenase2025
0.5H2(g) + N2(g) + * -> N2H*
0.95162
V-u2S
[]
[]
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[ -181.88299735 ]
[]
[]
[]
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DheerNitrogenase2025
H2S(g) - 0.5H2(g) + * -> HS*
-1.179454
V-u2S
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DheerNitrogenase2025
H2(g) + N2(g) + * -> N2H2*
0.510724
V-u2S
[]
[]
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[ -185.81865409 ]
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DheerNitrogenase2025
H2(g) + 0.5N2(g) + * -> NH2*
-1.62644
V-u2S
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DheerNitrogenase2025
0.5H2(g) + * -> H*
-0.318274
V-u2S
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[]
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[]
[]
[]
[]
DheerNitrogenase2025
H2S(g) + 0.5N2(g) + * -> HSNH*
0.882284
V-u2S
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DheerNitrogenase2025
0.5N2(g) + * -> N*
1.303261
V-u2S
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[]
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[ -169.8885366 ]
[]
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DheerNitrogenase2025
H2(g) + * -> 2.0H*
-0.730219
E0
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DheerNitrogenase2025
0.5H2(g) + * -> H*
-0.337654
E0
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[]
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DheerNitrogenase2025
1.5H2(g) + * -> 3.0H*
-1.054844
E0
[]
[]
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[ -160.44061297 ]
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[ -171.97973793 ]
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DheerNitrogenase2025
N2(g) + * -> N2*
-0.683619
V-u2s
[]
[]
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[ -178.37765042 ]
[]
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[ -195.35738883 ]
[]
[]
[]
[]
DheerNitrogenase2025
0.5H2(g) + N2(g) + * -> N2H*
-0.440746
V-u2s
[]
[]
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[ -178.37765042 ]
[]
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[]
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DheerNitrogenase2025
H2S(g) - 0.5H2(g) + * -> HS*
-1.861767
V-u2s
[]
[]
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[ -187.99596331 ]
[]
[]
[]
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DheerNitrogenase2025
H2(g) + 0.5N2(g) + * -> NH2*
-2.211774
V-u2s
[]
[]
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DheerNitrogenase2025
0.5H2(g) + * -> H*
-0.815446
V-u2s
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[]
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DheerNitrogenase2025
N2(g) + * -> N2*
-0.626227
V-u2S
[]
[]
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[ -196.61615975 ]
[]
[]
[]
[]
DheerNitrogenase2025
H2S(g) + 0.5H2(g) + 0.5N2(g) + * -> HSNH2*
-2.139689
V-u2S
[]
[]
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[ -204.72762741 ]
[]
[]
[]
[]
DheerNitrogenase2025
0.5H2(g) + N2(g) + * -> N2H*
-0.426227
V-u2S
[]
[]
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[ -199.91091962 ]
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DheerNitrogenase2025
H2S(g) - 0.5H2(g) + * -> HS*
-1.851414
V-u2S
[]
[]
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[ -189.30177258 ]
[]
[]
[]
[]
DheerNitrogenase2025
0.5H2(g) + N2(g) + * -> HN2*
-0.943482
V-u2S
[]
[]
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[ -200.42817407 ]
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[]
[]
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DheerNitrogenase2025
H2(g) + N2(g) + * -> N2H2*
-0.928678
V-u2S
[]
[]
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[ -203.90813055 ]
[]
[]
[]
[]
DheerNitrogenase2025
H2(g) + 0.5N2(g) + * -> NH2*
-2.184593
V-u2S
[]
[]
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[ -179.69381305 ]
[]
[]
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DheerNitrogenase2025
0.5H2(g) + * -> H*
-0.849764
V-u2S
[]
[]
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[ -184.03833691 ]
[]
[]
[]
[]
DheerNitrogenase2025
H2S(g) + 0.5N2(g) + * -> HSNH*
-0.685762
V-u2S
[]
[]
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DheerNitrogenase2025
0.5N2(g) + * -> N*
-0.554521
V-u2S
[]
[]
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[ -179.69381305 ]
[]
[]
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[ -188.3963938 ]
[]
[]
[]
[]
DheerNitrogenase2025
H2(g) + * -> 2.0H*
-0.228002
E0
[]
[]
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[ -178.46962663 ]
[]
[]
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[ -6.98952052 ]
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DheerNitrogenase2025
0.5H2(g) + * -> H*
-0.053199
E0
[]
[]
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[]
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[ -6.98952052 ]
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[ -182.01758553 ]
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DheerNitrogenase2025
1.5H2(g) + * -> 3.0H*
-0.347865
E0
[]
[]
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[ -178.46962663 ]
[]
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[ -6.98952052 ]
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[ -189.30177258 ]
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DheerNitrogenase2025
N2(g) + * -> N2*
-0.253871
V-u2s
[]
[]
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[ -182.71964472 ]
[]
[]
[]
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DheerNitrogenase2025
0.5H2(g) + N2(g) + * -> N2H*
0.508905
V-u2s
[]
[]
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[ -166.16965459 ]
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DheerNitrogenase2025
H2S(g) - 0.5H2(g) + * -> HS*
-1.521801
V-u2s
[]
[]
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[ -175.44800114 ]
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DheerNitrogenase2025
H2(g) + 0.5N2(g) + * -> NH2*
-1.924424
V-u2s
[]
[]
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DheerNitrogenase2025
0.5H2(g) + * -> H*
-0.564283
V-u2s
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DheerNitrogenase2025
H2S(g) - 0.5H2(g) + * -> HS*
-0.868402
V-u3S-4HS
[]
[]
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DheerNitrogenase2025
H2S(g) - 0.5H2(g) + * -> HS*
-1.41443
V-u2S-4HS
[]
[]
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[ -180.62292203 ]
[]
[]
[]
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DheerNitrogenase2025
N2(g) + * -> N2*
-0.260558
V-u2S
[]
[]
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DheerNitrogenase2025
0.5H2(g) + 0.5N2(g) + * -> NH*
-0.527023
V-u2S
[]
[]
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[ -180.62146719 ]
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DheerNitrogenase2025
H2S(g) + 0.5H2(g) + 0.5N2(g) + * -> HSNH2*
-1.117842
V-u2S
[]
[]
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DheerNitrogenase2025
0.5H2(g) + N2(g) + * -> N2H*
0.587979
V-u2S
[]
[]
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DheerNitrogenase2025
H2S(g) - 0.5H2(g) + * -> HS*
-1.363833
V-u2S
[]
[]
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DheerNitrogenase2025
0.5H2(g) + N2(g) + * -> HN2*
-0.367574
V-u2S
[]
[]
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[ -188.61007768 ]
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DheerNitrogenase2025
H2(g) + N2(g) + * -> N2H2*
0.076674
V-u2S
[]
[]
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[ -168.45162445 ]
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DheerNitrogenase2025
H2(g) + 0.5N2(g) + * -> NH2*
-1.782565
V-u2S
[]
[]
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[ -185.37176972 ]
[]
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[]
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DheerNitrogenase2025
0.5H2(g) + * -> H*
-0.494098
V-u2S
[]
[]
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[ -168.45162445 ]
[]
[]
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[]
[]
[]
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DheerNitrogenase2025
H2S(g) + 0.5N2(g) + * -> HSNH*
0.419749
V-u2S
[]
[]
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[ -187.43124048 ]
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[]
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DheerNitrogenase2025
0.5N2(g) + * -> N*
0.803928
V-u2S
[]
[]
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[ -168.45162445 ]
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[ -175.79575607 ]
[]
[]
[]
[]
CatappTrends2008
O2(g) + * -> O2*
-1.1
111
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[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO(g) + * -> CO*
-1.24
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO(g) + * -> CO*
0.1
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO(g) + * -> CO*
0.05
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
O2(g) + * -> O2*
0.37
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
O2(g) + * -> O2*
-0.17
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
O2(g) + * -> O2*
-0.44
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO2(g) -> CO* + O*
-0.38
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO2(g) -> CO* + O*
0.96
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO2(g) -> CO* + O*
1.29
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO2(g) -> CO* + O*
2.68
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
O2(g) + * -> O2*
-0.21
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO(g) + * -> CO*
-1.64
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO(g) + * -> CO*
-1.31
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO(g) + * -> CO*
-0.36
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO(g) + * -> CO*
-1.39
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO2(g) -> CO* + O*
-1.13
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO2(g) -> CO* + O*
-0.47
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO(g) + * -> CO*
-1.6
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO2(g) -> CO* + O*
3.29
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
CO2(g) -> CO* + O*
0.74
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
O2(g) + * -> O2*
-1.58
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
CatappTrends2008
O2(g) + * -> O2*
-0.97
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
GauthierFacile2019
CO2* -> CO2*
0.353636
211
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[]
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[]
[]
[]
GauthierFacile2019
CO2* -> CO2*
-1.026772
211
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GauthierFacile2019
CO2(g) + * -> CO2*
0.274852
211
[]
[]
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[]
[]
[]
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GauthierFacile2019
CO2* -> CO2*
2.126261
211
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GauthierFacile2019
CO2* -> CO2*
0.448008
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GauthierImplications2019
H3O* -> H3O*
-0.185147
111
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GauthierImplications2019
OH* -> OH*
0.141385
111
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HonkalaAmmonia2005
N2(g) -> N*
-0.82
0001step
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