Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-26

This dataset derived results are published in:

Manuscript title: Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario

Journal: ACS Catal.

DOI: 10.1021/acscatal.6b03253

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegTS3c-d_primaFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+G*-842.443092692; Eh
thumbnail.jpeg2c-OHadductFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1068.46089415; Eh
thumbnail.jpeg2cFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.511034350; Eh
thumbnail.jpeg3dFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-918.419547354; Eh
thumbnail.jpeg2bFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.182776456; Eh
thumbnail.jpegOHFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-75.9476898532; Eh
thumbnail.jpeg1aFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1179.85402703; Eh
thumbnail.jpegTS3c-dFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+G*-918.408317249; Eh
thumbnail.jpeg2b-2HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.212731843; Eh
thumbnail.jpeg1dFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1331.40370840; Eh
thumbnail.jpegTS1d-eFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+G*-1331.38744399; Eh
thumbnail.jpeg2aFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.847059045; Eh
thumbnail.jpeg3d_primaFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-842.484120523; Eh
thumbnail.jpeg3a-HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-842.803108262; Eh
thumbnail.jpeg3eFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-918.469450734; Eh
thumbnail.jpeg1bFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-1179.68076259; Eh
thumbnail.jpeg3b-HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-842.650109707; Eh
thumbnail.jpeg2b+HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.650313558; Eh
thumbnail.jpeg2b-HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.704629514; Eh
thumbnail.jpeg2dFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1068.47036374; Eh
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