publication
string | equation
string | reaction_energy
float64 | miller_index
list | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.39385
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[
1,
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[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.62529
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CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.997302
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -1.870171
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[
1,
0,
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.750986
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[
1,
0,
1
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{}
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -1.815682
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[
1,
0,
1
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{}
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[] |
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[
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[] |
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.83988
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -0.889698
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[
1,
0,
1
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{}
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -1.155489
|
[
1,
0,
1
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{}
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[
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[] |
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.208232
|
[
1,
0,
1
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{}
|
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[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.366063
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[
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[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.320125
|
[
1,
0,
1
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{}
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
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[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.130516
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[
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 1.382464
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[
1,
0,
1
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{}
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[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.15011
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.07402
|
[
1,
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1
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{}
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CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.882114
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[
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[
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[] |
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[
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{}
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.455939
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[
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[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.709006
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[
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[] |
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CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 1.419494
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[
1,
0,
1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.990126
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[
1,
0,
1
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{}
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CatalysisHub-MamunHighT2019
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0.5N2(g) + * -> N*
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[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.153774
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[
1,
0,
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 3.949761
|
[
1,
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1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.609511
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[
1,
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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CatalysisHub-MamunHighT2019
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0.5N2(g) + * -> N*
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[] |
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 2.468065
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[
1,
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1
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{}
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.191817
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[
1,
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{}
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CatalysisHub-MamunHighT2019
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0.5N2(g) + * -> N*
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[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -2.49594
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[
1,
0,
1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -2.493994
|
[
1,
0,
1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.217085
|
[
1,
0,
1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.177869
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.140706
|
[
1,
0,
1
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{}
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -0.42384
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[
1,
0,
1
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -2.365038
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[
1,
0,
1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| 0.270821
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[
1,
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1
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{}
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[] |
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[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.111016
|
[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.153828
|
[
1,
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{}
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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[
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[] |
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.108461
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.177393
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[
1,
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{}
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[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 2.39546
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[
1,
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{}
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CatalysisHub-MamunHighT2019
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0.5N2(g) + * -> N*
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CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[] |
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[] |
[] |
CatalysisHub-MamunHighT2019
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0.5N2(g) + * -> N*
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.927592
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[
1,
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -2.422388
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[
1,
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{}
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[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.169797
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[
1,
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.926078
|
[
1,
0,
1
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{}
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CatalysisHub-MamunHighT2019
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CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 0.370832
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[
1,
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -0.929441
|
[
1,
0,
1
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{}
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.081999
|
[
1,
1,
1
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{}
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[] |
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[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.890908
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[
1,
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{}
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[
1,
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.549333
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[
1,
0,
1
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{}
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.900235
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[
1,
0,
1
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{}
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 2.120493
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[
1,
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.225252
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[
1,
0,
1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.158034
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[
1,
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -2.408749
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[
1,
0,
1
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{}
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[] |
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[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
1,
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 0.029716
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[
1,
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| -1.210914
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[
1,
0,
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{}
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[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
1,
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.108214
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[
1,
1,
1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
| 2.245356
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[
1,
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1
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{}
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
| -0.041843
|
[
1,
0,
1
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{}
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[
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[
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[] |
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[
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[
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[] |
[] |
[] |
[] |
CatalysisHub-MamunHighT2019
|
H2O(g) + * -> H2O*
| -0.214631
|
[
1,
0,
1
] |
{}
|
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CatalysisHub-MamunHighT2019
|
0.5H2(g) + * -> H*
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[
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[] |
[] |
CatalysisHub-MamunHighT2019
|
0.5N2(g) + * -> N*
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[
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CatalysisHub-MamunHighT2019
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0.5H2(g) + * -> H*
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Subsets and Splits
Select Equations Starting with N
Retrieves all rows from the train dataset where the equation starts with the letter 'N', providing basic filtering with limited analytical value.
Train Data with Nitrogen Molecules
The query retrieves records where the reactant molecule contains nitrogen, providing a basic filter on chemical formulas.
Select Equations Starting with N
Retrieves the first 100 equations starting with 'N', providing a basic sample of a specific subset of the data.