Hydrogen_Evolution_Catalysis

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The original dataset source can be reviewed here

This dataset derived results are published in:

Manuscript title: Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction

Journal: Nat. Commun.

DOI: 10.1038/s41467-018-08208-4

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/0_electrons/0_H+ Mo2O2S6(2-)Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.67460734; Eh
thumbnail.jpeg/0_electrons/0_H+ W2O2S8(2-)Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-3.01446985; Eh
thumbnail.jpeg/0_electrons/0_H+ Mo2O2S8(2-)Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.97429846; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S6H ABandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.63445499; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S6H BBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.65022452; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S6H CBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.63804783; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S8H A1Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.93219869; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S8H CBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.93461249; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S8H B3Bandeira, NunoADF; 2017Geometry optimization TSDFTTZ2P-2.92332575; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S8H B2Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.93876636; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S8H B1Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.94759396; Eh
thumbnail.jpeg/0_electrons/1_H+/Mo2O2S8H A2Bandeira, NunoADF; 2017Geometry optimization TSDFTTZ2P-2.93216777; Eh
thumbnail.jpeg/0_electrons/1_H+/W2O2S8H A1Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.97276454; Eh
thumbnail.jpeg/0_electrons/1_H+/W2O2S8H CBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.97271051; Eh
thumbnail.jpeg/0_electrons/1_H+/W2O2S8H B3Bandeira, NunoADF; 2017Geometry optimization TSDFTTZ2P-2.96374772; Eh
thumbnail.jpeg/0_electrons/1_H+/W2O2S8H B2Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.97753086; Eh
thumbnail.jpeg/0_electrons/1_H+/W2O2S8H B1Bandeira, NunoADF; 2017Geometry optimization MinimumDFTTZ2P-2.98676759; Eh
thumbnail.jpeg/0_electrons/1_H+/W2O2S8H A2Bandeira, NunoADF; 2017Geometry optimization TSDFTTZ2P-2.97275010; Eh
thumbnail.jpeg/0_electrons/2_H+/Mo2O2S6H2 BB1Bandeira, NunoADF; 2017Geometry optimization TSDFTTZ2P-2.58402031; Eh
thumbnail.jpeg/0_electrons/2_H+/Mo2O2S6H2 BB2Bandeira, NunoADF; 2017Geometry optimization TSDFTTZ2P-2.62041853; Eh
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