Nucleation Mechanisms and Speciation of Metal Oxide Clusters

In the present collection there are 5 subfolders where the molybdenum oxoclusters have been computed using different DFT functionals.

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-178

This dataset derived results are published in:

Manuscript title: Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Journal: Chem. Sci.

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpegMo3O10_0H_BPPetrus, EnricADF; 2019BP86TZP-4.06211496; Eh
thumbnail.jpeg2H2O_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-1.36240350; Eh
thumbnail.jpegH2O_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-0.67830722; Eh
thumbnail.jpegH3O_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-0.64727072; Eh
thumbnail.jpegH5O2_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-1.34924765; Eh
thumbnail.jpegMo1O4_0H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo1O4_1H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo1O4_2H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo2O7_0H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo2O7_1H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo2O7_2H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo3O10_0H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo3O10_1H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo3O10_2H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo4O13_0H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo4O13_1H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo4O13_2H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo5O16_0H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo5O16_1H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
thumbnail.jpegMo5O16_2H_PBE0Petrus, EnricADF; 2019PBE0 == Not Default ==TZP-
Collection's Items (Sorted by in order): 1 to 20 of 177
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