Entalpic/Catalysis_Hub_adsorption_reactions_dataset

YohannesCombined2023

CO(g) + * -> CO*

-1.729397

100

[]

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[ -274.40159594 ]

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[ -14.78509617 ]

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[ -290.91608885 ]

[]

91

YohannesCombined2023

0.5H2(g) + * -> H*

-0.792513

100

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[ -274.40159594 ]

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[ -6.77325473 ]

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[ -278.58073612 ]

[]

95

YohannesCombined2023

CO(g) + * -> CO*

-1.949319

100

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[ -274.40159594 ]

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[ -14.78509617 ]

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[ -291.13601105 ]

[]

96

YohannesCombined2023

0.5H2(g) + * -> H*

-0.820042

100

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[ -274.40159594 ]

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[ -6.77325473 ]

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[ -278.60826534 ]

[]

99

YohannesCombined2023

CO(g) + * -> CO*

-2.011364

100

[]

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[ -274.40159594 ]

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[ -14.78509617 ]

[]

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[ -291.19805618 ]

[]

105

YohannesCombined2023

0.5H2(g) + * -> H*

-0.621223

100

[]

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[ -274.40159594 ]

[]

[ { "cartesian_site_positions": [ [ 7.5, 7.5, 7.87518 ], [ 7.5, 7.5, 7.12482 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] } ]

[ -6.77325473 ]

[]

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[ -278.40944628 ]

[]

106

YohannesCombined2023

CO(g) + * -> CO*

-2.143797

100

[]

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[ -274.40159594 ]

[]

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[ -14.78509617 ]

[]

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[ -291.3304894 ]

[]

107

YohannesCombined2023

0.5H2(g) + * -> H*

-0.1293

100

[]

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[ -274.40159594 ]

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[ -6.77325473 ]

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[ -277.91752367 ]

[]

108

YohannesCombined2023

CO(g) + * -> CO*

-0.163687

110

[]

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[ -282.11064657 ]

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[ -14.78509617 ]

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[ -297.05943011 ]

[]

110

YohannesCombined2023

0.5H2(g) + * -> H*

-0.146189

110

[]

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[ -282.11064657 ]

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[ -6.77325473 ]

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[ -285.64346286 ]

[]

112

YohannesCombined2023

0.5H2(g) + * -> H*

-0.628637

110

[]

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[ -282.11064657 ]

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[ -6.77325473 ]

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[ -286.12591098 ]

[]

116

YohannesCombined2023

CO(g) + * -> CO*

-1.839653

110

[]

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[ -282.11064657 ]

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[ -14.78509617 ]

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[ -298.73539552 ]

[]

118

YohannesCombined2023

0.5H2(g) + * -> H*

-0.588607

110

[]

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[ -282.11064657 ]

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[ -6.77325473 ]

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[ -286.08588092 ]

[]

120

YohannesCombined2023

0.5H2(g) + * -> H*

-0.598376

110

[]

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[ -282.11064657 ]

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[ -6.77325473 ]

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[ -286.09565022 ]

[]

121

YohannesCombined2023

CO(g) + * -> CO*

-2.017752

110

[]

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[ -282.11064657 ]

[]

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[ -14.78509617 ]

[]

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[ -298.913495 ]

[]

123

YohannesCombined2023

CO(g) + * -> CO*

-1.594172

110

[]

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[ -282.11064657 ]

[]

[ { "cartesian_site_positions": [ [ 7.5, 7.5, 8.071726505668254 ], [ 7.5, 7.5, 6.928273494331745 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "CO", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] } ]

[ -14.78509617 ]

[]

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[ -298.48991487 ]

[]

124

YohannesCombined2023

0.5H2(g) + * -> H*

0.310425

100

[]

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[ -467.26683964 ]

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[ -6.77325473 ]

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[ -470.34304225 ]

[]

125

YohannesCombined2023

CO(g) + * -> CO*

-2.442892

100

[]

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[ -467.26683964 ]

[]

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[ -14.78509617 ]

[]

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[ -484.49482777 ]

[]

126

YohannesCombined2023

CO(g) + * -> CO*

-2.402932

100

[]

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[ -467.26683964 ]

[]

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[ -14.78509617 ]

[]

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[ -484.4548678 ]

[]

128

YohannesCombined2023

0.5H2(g) + * -> H*

-0.996931

100

[]

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[ -467.26683964 ]

[]

[ { "cartesian_site_positions": [ [ 7.5, 7.5, 7.87518 ], [ 7.5, 7.5, 7.12482 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] } ]

[ -6.77325473 ]

[]

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[ -471.65039825 ]

[]

129

YohannesCombined2023

CO(g) + * -> CO*

-2.398335

100

[]

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[ -467.26683964 ]

[]

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[ -14.78509617 ]

[]

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[ -484.45027035 ]

[]

130

YohannesCombined2023

0.5H2(g) + * -> H*

-0.961449

100

[]

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[ -467.26683964 ]

[]

[ { "cartesian_site_positions": [ [ 7.5, 7.5, 7.87518 ], [ 7.5, 7.5, 7.12482 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] } ]

[ -6.77325473 ]

[]

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[ -471.61491550999995 ]

[]

131

YohannesCombined2023

CO(g) + * -> CO*

-2.394823

100

[]

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[ -467.26683964 ]

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[ -14.78509617 ]

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[ -484.44675898 ]

[]

134

YohannesCombined2023

CO(g) + * -> CO*

-1.634727

100

[]

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[ -467.26683964 ]

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[ -14.78509617 ]

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[ -483.68666246 ]

[]

135

YohannesCombined2023

CO(g) + * -> CO*

-1.635955

100

[]

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[ -467.26683964 ]

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[ -14.78509617 ]

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[ -483.6878913 ]

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139

YohannesCombined2023

0.5H2(g) + * -> H*

-0.996676

100

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[ -467.26683964 ]

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[ -6.77325473 ]

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[ -471.65014334 ]

[]

141

YohannesCombined2023

0.5H2(g) + * -> H*

0.977018

100

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[ -467.26683964 ]

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[ -6.77325473 ]

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[ -469.67644885 ]

[]

143

YohannesCombined2023

CO(g) + * -> CO*

-2.449647

100

[]

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[ -467.26683964 ]

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[ -14.78509617 ]

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[ -484.50158278 ]

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144

YohannesCombined2023

CO(g) + * -> CO*

-2.449485

100

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[ -467.26683964 ]

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[ -14.78509617 ]

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[ -484.50142120000004 ]

[]

146

YohannesCombined2023

CO(g) + * -> CO*

-0.225864

100

[]

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[ -467.26683964 ]

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[ -14.78509617 ]

[]

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[ -482.27779968 ]

[]

148

YohannesCombined2023

0.5H2(g) + * -> H*

-0.272368

100

[]

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[ -467.26683964 ]

[]

[ { "cartesian_site_positions": [ [ 7.5, 7.5, 7.87518 ], [ 7.5, 7.5, 7.12482 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] } ]

[ -6.77325473 ]

[]

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[ -470.92583471 ]

[]

149

YohannesCombined2023

CO(g) + * -> CO*

-2.40151

100

[]

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[ -467.26683964 ]

[]

[ { "cartesian_site_positions": [ [ 7.5, 7.5, 8.071726505668254 ], [ 7.5, 7.5, 6.928273494331745 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "CO", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] } ]

[ -14.78509617 ]

[]

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[ -484.4534462 ]

[]

151

YohannesCombined2023

0.5H2(g) + * -> H*

-0.439927

100

[]

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[ -467.26683964 ]

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[ -6.77325473 ]

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[ -471.09339425 ]

[]

152

YohannesCombined2023

0.5H2(g) + * -> H*

-0.957086

100

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[ -467.26683964 ]

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[ -6.77325473 ]

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[ -471.6105526 ]

[]

154