1. Barcelona Supercomputing Center

Browsing by Author Solé-Daura, Albert

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Showing results 21 to 40 of 46 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Sep-2021RhI-HCp-1e_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Single point StructureUwB97XDGENECP-
thumbnail.jpeg30-Sep-2021RhI-HCp_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1339.82312061; Eh
thumbnail.jpeg30-Sep-2021RhIII-HSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-995.268319213; Eh
thumbnail.jpeg30-Sep-2021RhIII-H-1eSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-995.366686041; Eh
thumbnail.jpeg30-Sep-2021RhIII-H-1e_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-1339.91557929; Eh
thumbnail.jpeg30-Sep-2021RhIII-H_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-1339.81031406; Eh
thumbnail.jpeg18-Mar-2022Ru(bpy)3Solé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDGEN-1579.46071324; Eh
thumbnail.jpeg18-Mar-2022Ru(bpy)3-3MLCTSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDGEN-1579.37570140; Eh
thumbnail.jpeg18-Mar-2022Ru(bpy)3-oxSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Single point StructureUwB97XDGEN-1579.24909467; Eh
thumbnail.jpeg18-Mar-2022Ru(bpy)3-redSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDGEN-1579.56066998; Eh
thumbnail.jpeg18-Mar-2022TEOASolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDGEN-517.914749547; Eh
thumbnail.jpeg18-Mar-2022TEOA-aldehydeSolé-Daura, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRwB97XDGEN-516.699945000; Eh
thumbnail.jpeg18-Mar-2022TEOA-enolSolé-Daura, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRwB97XDGEN-516.686523310; Eh
thumbnail.jpeg18-Mar-2022TEOA-radSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDGEN-517.257042393; Eh
thumbnail.jpeg18-Mar-2022TEOA_catSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDGEN-517.145248760; Eh
thumbnail.jpeg18-Mar-2022TEOA_cat-radSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDGEN-517.714884767; Eh
thumbnail.jpeg30-Sep-2021TS-CO2RRSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) GENECP-1183.87453906; Eh
thumbnail.jpeg18-Mar-2022TS-CO2RR-TEOAassistedSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Single point TSUwB97XDLANL2DZ 6-31G(D,P) GENECP-2078.87856190; Eh
thumbnail.jpeg18-Mar-2022TS-CO2RR-unassistedSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) GENECP-1560.93578331; Eh
thumbnail.jpeg30-Sep-2021TS-CO2RR_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) GENECP-1528.42346297; Eh
Showing results 21 to 40 of 46 < previous   next >