1. Universitat Rovira i Virgili

Browsing by Subject Metal-organic frameworks

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Showing results 1 to 3 of 3
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jul-2024model_MOF-545Solé-Daura, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRwB97XDGEN-6536.16207019; Eh
thumbnail.jpeg24-Jul-2024SiW12Solé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDGEN-4114.99612714; Eh
thumbnail.jpeg24-Jul-2024W10Solé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDGEN-3087.50863636; Eh
Showing results 1 to 3 of 3