ReCO2

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-2-1

This dataset derived results are published in:

Manuscript title: Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound

Journal: ACS Catal.

DOI: 10.1021/acscatal.6b01638

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegCompound3apostrophePoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--6168.34694731; Eh
thumbnail.jpegCompound4apostrophePoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6168.81239968; Eh
thumbnail.jpegCompound1Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6267.67537170; Eh
thumbnail.jpegCompound2Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--5979.79875883; Eh
thumbnail.jpegCompound3Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6168.37906586; Eh
thumbnail.jpegCompound5Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--6092.77329781; Eh
thumbnail.jpegCompound4Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--6168.78056207; Eh
thumbnail.jpegCompound7Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6267.36901769; Eh
thumbnail.jpegCompound6Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--5979.48907113; Eh
thumbnail.jpegCompound5apostrophePoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYP--6092.84018420; Eh
Collection's Items (Sorted by in order): 1 to 10 of 10
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