1. Institute of Chemical Research of Catalonia

Browsing by Author Besora, Maria

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Showing results 41 to 60 of 4310 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2019cat9_TS4antireB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2601.6665981; Eh
thumbnail.jpeg2-May-2019cat9_TS4synsiABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2601.47857926; Eh
thumbnail.jpeg2-May-2019cat9_TS4synsiA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2601.6595691; Eh
thumbnail.jpeg2-May-2019cat9_TS4synsiBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2601.48132812; Eh
thumbnail.jpeg2-May-2019cat9_TS4synsiB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2601.6601937; Eh
thumbnail.jpeg2-May-2019catalyst_H2OBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--2024.97317164; Eh
thumbnail.jpeg2-May-2019catalyst_H2O_m06spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--2024.4089164; Eh
thumbnail.jpeg7-Jul-2020CH3CH2HCCCH2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* GENECP-195.297660395; Eh
thumbnail.jpeg26-Sep-2016/Copper Adduct_ABesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.82593612; Eh
thumbnail.jpeg26-Sep-2016/Copper Adduct_BBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.82588879; Eh
thumbnail.jpeg26-Sep-2016/Copper Adduct_CBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.82492014; Eh
thumbnail.jpeg26-Sep-2016/Copper AInt1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.85668050; Eh
thumbnail.jpeg26-Sep-2016/Copper AInt2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.86195827; Eh
thumbnail.jpeg26-Sep-2016/Copper ATS1_ABesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.82813567; Eh
thumbnail.jpeg26-Sep-2016/Copper ATS1_BBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.83099467; Eh
thumbnail.jpeg26-Sep-2016/Copper ATS1_CBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.82500169; Eh
thumbnail.jpeg26-Sep-2016/Copper ATS2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g(d); lanl2dz-1854.84661766; Eh
thumbnail.jpeg26-Sep-2016/Copper IInt1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.87405377; Eh
thumbnail.jpeg26-Sep-2016/Copper IInt2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.90338663; Eh
thumbnail.jpeg26-Sep-2016/Copper ITS1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g(d); lanl2dz-1854.82442233; Eh
Showing results 41 to 60 of 4310 < previous   next >