Browsing by Author Besora, Maria

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018anilineBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-287.606134639; Eh
thumbnail.jpeg30-Aug-2018benzylalcoholBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-346.771318955; 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
thumbnail.jpeg26-Sep-2016/Copper ITS2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g(d); lanl2dz-2007.63984854; Eh
thumbnail.jpeg26-Sep-2016/Copper metallocarbeneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1622.71367593; Eh
thumbnail.jpeg30-Aug-2018DAB-MeBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-266.712719175; Eh
thumbnail.jpeg26-Sep-2016/Gold Adduct_A_goldBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1793.93004539; Eh
thumbnail.jpeg26-Sep-2016/Gold Adduct_B_goldBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1793.92650156; Eh
thumbnail.jpeg26-Sep-2016/Gold Adduct_C_goldBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1793.92618445; Eh