Browsing by Author Solé-Daura, Albert

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Showing results 1 to 14 of 14
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Sep-2021adduct_RhIII-H-1e_H5O2Solé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-1148.63495270; Eh
Login required30-Sep-2021adduct_RhIII-H-1e_H5O2_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-1493.17816227; Eh
Login required30-Sep-2021RhI-HCpSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-995.280038639; Eh
Login required30-Sep-2021RhI-HCp-1eSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-995.382494033; Eh
Login required30-Sep-2021RhI-HCp-1e_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Single point StructureUwB97XDGENECP-
Login required30-Sep-2021RhI-HCp_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1339.82312061; Eh
Login required30-Sep-2021RhIII-HSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-995.268319213; Eh
Login required30-Sep-2021RhIII-H-1eSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-995.366686041; Eh
Login required30-Sep-2021RhIII-H-1e_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-1339.91557929; Eh
Login required30-Sep-2021RhIII-H_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-1339.81031406; Eh
Login required30-Sep-2021TS-CO2RRSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) GENECP-1183.87453906; Eh
Login required30-Sep-2021TS-CO2RR_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) GENECP-1528.42346297; Eh
Login required30-Sep-2021TS-HERSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) GENECP-1148.62942889; Eh
Login required30-Sep-2021TS-HER_EMIMSolé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) GENECP-1493.17280717; Eh