1. Universitat Rovira i Virgili

Browsing by Subject Epoxidation

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 20 of 58  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Oct-20202Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-20203aSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-20203bSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-20204Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg28-Dec-2020adduct_Zr-OH-HP-H2OSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2045.34378599; Eh
thumbnail.jpeg28-Dec-2020adduct_Zr-OOH-H2OSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.90521632; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OH)2-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3634.68429422; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)(OH)-Zr_monoprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80517802; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3633.36405647; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)2-Zr_diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.92140406; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OOH)(OH)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80230067; Eh
thumbnail.jpeg27-May-2024PW9_Ti-Oallyl-OOH_HOSiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TiOO_OH-SiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TiOOHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TS-HSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TS-OleSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TS-OtransSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_Ti-Oallyl-OOH_HOSiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TiOO_OH-SiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TiOOHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
Showing results 1 to 20 of 58  next >