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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.312292
[ 1, 1, 1 ]
{}
[]
[]
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[ -86982.27385980614 ]
[]
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[ -607.4546218060475 ]
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[ -87590.04077314943 ]
[]
[]
[]
[]
CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.573131
[ 1, 1, 1 ]
{}
[]
[]
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[ -86982.27385980614 ]
[]
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[ -573.1095369227663 ]
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[ -87555.95652761044 ]
[]
[]
[]
[]
CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-2.499686
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.203119
[ 1, 1, 1 ]
{}
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[ -51420.45989138655 ]
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CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.265513
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
0.011106
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{}
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[ -51351.053963443635 ]
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.296053
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.617522
[ 1, 1, 1 ]
{}
[]
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[ -75547.84390346111 ]
[]
[]
[]
[]
CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-2.172467
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.297599
[ 1, 1, 1 ]
{}
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[]
CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.541657
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-1.407646
[ 1, 1, 1 ]
{}
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[ -87522.59044545867 ]
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.226275
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.244129
[ 1, 1, 1 ]
{}
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[ -129731.0397085358 ]
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CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-0.201204
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.304417
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{}
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[ -85555.06951706645 ]
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CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.732304
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-2.583041
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{}
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[ -85488.15643801333 ]
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.306023
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.385324
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{}
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[ -150529.50181305883 ]
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CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-1.940154
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.354855
[ 1, 1, 1 ]
{}
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[ -80422.44477685745 ]
[]
[]
[]
[]
CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.836889
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-2.361447
[ 1, 1, 1 ]
{}
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[ -538.2629192737423 ]
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[ -80355.25966559982 ]
[]
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.304866
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-1.008613
[ 1, 1, 1 ]
{}
[]
[]
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[ -84238.22561664537 ]
[]
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[]
[]
CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-3.221655
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CH2CH3(g) + * -> CH3CH2CH3*
-0.289642
[ 1, 1, 1 ]
{}
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[ -131018.68703313949 ]
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CatalysisHub-WangTheory-aided2020
CH3CHCH2(g) + * -> CH3CHCH2*
-0.431749
[ 1, 1, 1 ]
{}
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CatalysisHub-WangTheory-aided2020
CH3CCH(g) + * -> CH3CCH*
-1.991484
[ 1, 1, 1 ]
{}
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CatalysisHub-StreibelMicrokinetic2021
O2(g) + 2.0* -> 2.0O*
-0.474061
[ 2, 1, 1 ]
{}
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CatalysisHub-StreibelMicrokinetic2021
C3H6(g) + * -> CH3CHCH2*
-0.586423
[ 2, 1, 1 ]
{}
[]
[]
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[ -41094.267497404384 ]
[]
[]
[]
[]
CatalysisHub-StreibelMicrokinetic2021
O2(g) + 2.0* -> 2.0O*
-2.046763
[ 2, 1, 1 ]
{}
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CatalysisHub-StreibelMicrokinetic2021
C3H6(g) + * -> CH3CHCH2*
-0.927669
[ 2, 1, 1 ]
{}
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-1.007338
[ 0, 0, 0 ]
{}
[]
[]
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[ -181.00088624 ]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.607621
[ 0, 0, 0 ]
{}
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.043727
[ 1, 1, 1 ]
{}
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
1.714114
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-2.771721
[ 0, 0, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.846191
[ 0, 0, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.083751
[ 1, 1, 1 ]
{}
[]
[]
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[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
0.542943
[ 1, 1, 1 ]
{}
[]
[]
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[ -124.61256194 ]
[]
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[ { "cartesian_site_positions": [ [ 7.59641, 7.55, 7.55 ], [ 8.71359, 7.55, 7.55 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "N2", "chemical_formula_reduced": "N", "dimension_types": [ 0, 0, 0 ], "elements": [ "N" ], "elements_ratios": [ 1 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTIxMQ==", "lattice_vectors": [ [ 15, 0.5, 0.5 ], [ 0.5, 15, 0.5 ], [ 0.5, 0.5, 15 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N" ], "system_name": "N2gas" } ]
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[ { "cartesian_site_positions": [ [ 0, 0, 10 ], [ 2.71529, 0, 10 ], [ 1.35765, 2.35151, 10 ], [ 4.07294, 2.35151, 10 ], [ 1.35765, 0.78384, 12.21703 ], [ 4.07294, 0.78384, 12.21703 ], [ 2.71529, 3.13535, 12.21703 ], [ 5.43058, 3.13535, 12.21703 ], [ 5.42943, 1.56819, 14.44037 ], [ 2.71657, 1.56819, 14.44039 ], [ 6.78827, 3.91903, 14.44832 ], [ 4.07299, 3.91756, 14.44044 ], [ -0.03804, -0.02272, 16.77465 ], [ 2.75376, -0.02273, 16.77471 ], [ 1.35784, 2.39494, 16.77453 ], [ 4.07312, 2.35092, 16.64772 ], [ 1.35785, 0.78318, 17.93775 ] ], "chemical_formula_anonymous": "AB16", "chemical_formula_descriptive": "Ir16N", "chemical_formula_reduced": "Ir16N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "N" ], "elements_ratios": [ 0.9411764705882353, 0.058823529411764705 ], "immutable_id": "CatalysisHub-U3lzdGVtOjQ0NTI3MA==", "lattice_vectors": [ [ 5.43058008, 0, 0 ], [ 2.71529004, 4.703020306, 0 ], [ 0, 0, 26.651075101 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 17, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "N" ], "system_name": "Nstar" } ]
[ -132.20878049 ]
[]
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-0.563437
[ 0, 0, 0 ]
{}
[]
[]
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[ -130.02202696 ]
[]
[]
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[ -16.27832344 ]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.3813
[ 0, 0, 0 ]
{}
[]
[]
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[ -130.02202696 ]
[]
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[ -133.89902239 ]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-2.518305
[ 0, 0, 0 ]
{}
[]
[]
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[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
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{}
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.624529
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{}
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
0.832455
[ 1, 1, 1 ]
{}
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.043727
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
1.714114
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-2.771721
[ 0, 0, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.846191
[ 0, 0, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.083751
[ 1, 1, 1 ]
{}
[]
[]
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[]
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[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
0.542943
[ 1, 1, 1 ]
{}
[]
[]
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[ -124.61256194 ]
[]
[]
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[ -16.27832344 ]
[]
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[]
[]
[]
[]
CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-2.639425
[ 0, 0, 0 ]
{}
[]
[]
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[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
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{}
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.92973
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{}
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-0.453435
[ 0, 0, 0 ]
{}
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.283573
[ 0, 0, 0 ]
{}
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-0.916979
[ 0, 0, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
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{}
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-2.378158
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{}
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.928691
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{}
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.260277
[ 1, 1, 1 ]
{}
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
0.246783
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.3542
[ 1, 1, 1 ]
{}
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
0.832455
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
0.335308
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.624529
[ 1, 1, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-1.02037
[ 1, 1, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
0.355377
[ 1, 1, 1 ]
{}
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
3.23205
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.773031
[ 1, 1, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-1.903918
[ 1, 1, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.364441
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.531364
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{}
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-1.552682
[ 1, 1, 0 ]
{}
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.555055
[ 1, 1, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-1.444111
[ 1, 1, 0 ]
{}
[]
[]
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CatalysisHub-BalzarettiDensity2024
0.5N2(g) + * -> N*
-2.809049
[ 0, 0, 0 ]
{}
[]
[]
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[ -100.36610922 ]
[]
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CatalysisHub-BalzarettiDensity2024
0.5H2(g) + * -> H*
-0.918779
[ 0, 0, 0 ]
{}
[]
[]
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[ -89.41789886 ]
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[ -6.99139133 ]
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[ -93.83237325 ]
[]
[]
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[]
CatalysisHub-HansenFirst2018
H2(g) + 2.0* -> 2.0H*
1.837903
[ 0, 0, 1 ]
{}
[]
[]
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[ -47384.6232070935 ]
[]
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[ -47400.16401087129 ]
[]
[]
[]
[]
CatalysisHub-HansenFirst2018
H2(g) + 2.0* -> 2.0H*
-1.633364
[ 1, 1, 1 ]
{}
[]
[]
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[ -102587.11495450605 ]
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[ -102604.39139158046 ]
[]
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[]
[]
CatalysisHub-HansenFirst2018
C2H6(g) + 2.0* -> 2.0CH3*
1.798971
[ 1, 1, 1 ]
{}
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CatalysisHub-HansenFirst2018
C2H4(g) + * -> CH2CH2*
-0.174628
[ 1, 1, 1 ]
{}
[]
[]
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[]
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[]
CatalysisHub-HansenFirst2018
C2H6(g) + 2.0* -> 2.0CH3*
2.125755
[ 1, 1, 1 ]
{}
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[ -121293.63979520602 ]
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CatalysisHub-HansenFirst2018
H2(g) + 2.0* -> 2.0H*
0.685707
[ 1, 1, 1 ]
{}
[]
[]
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[ -121086.63122728528 ]
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[ -32.919510353035314 ]
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[ -121102.74812880627 ]
[]
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[]
[]
CatalysisHub-HansenFirst2018
C2H4(g) + * -> CH2CH2*
-0.211165
[ 1, 1, 1 ]
{}
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CatalysisHub-HansenFirst2018
C2H6(g) + 2.0* -> 2.0CH3*
1.551312
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CatalysisHub-HansenFirst2018
H2(g) + 2.0* -> 2.0H*
0.71847
[ 1, 1, 1 ]
{}
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CatalysisHub-HansenFirst2018
C2H4(g) + * -> CH2CH2*
-0.1649
[ 0, 0, 1 ]
{}
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CatalysisHub-HansenFirst2018
C2H6(g) + 2.0* -> 2.0CH3*
0.580341
[ 1, 1, 1 ]
{}
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CatalysisHub-HansenFirst2018
H2(g) + 2.0* -> 2.0H*
-0.97223
[ 1, 1, 1 ]
{}
[]
[]
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CatalysisHub-HansenFirst2018
C2H4(g) + * -> CH2CH2*
-0.474011
[ 1, 1, 1 ]
{}
[]
[]
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[ -122643.77583858951 ]
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[]
CatalysisHub-HansenFirst2018
C2H6(g) + 2.0* -> 2.0CH3*
0.527448
[ 1, 1, 1 ]
{}
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CatalysisHub-HansenFirst2018
H2(g) + 2.0* -> 2.0H*
-0.674388
[ 1, 1, 1 ]
{}
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CatalysisHub-HansenFirst2018
C2H6(g) + 2.0* -> 2.0CH3*
-4.132923
[ 1, 1, 1 ]
{}
[]
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CatalysisHub-HansenFirst2018
H2(g) + 2.0* -> 2.0H*
-8.744218
[ 1, 1, 1 ]
{}
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CatalysisHub-HansenFirst2018
C2H6(g) + 2.0* -> 2.0CH3*
1.246904
[ 1, 1, 1 ]
{}
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CatalysisHub-HansenFirst2018
H2(g) + 2.0* -> 2.0H*
-0.273124
[ 1, 1, 1 ]
{}
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