Browsing by Author Besora, Maria

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2019acidBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--420.822148679; Eh
thumbnail.jpeg2-May-2019acid_m06spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRM06--420.5522016; Eh
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.jpeg2-May-2019cat10_TS4antireBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1861.37078594; Eh
thumbnail.jpeg2-May-2019cat10_TS4antire_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1861.5212104; Eh
thumbnail.jpeg2-May-2019cat10_TS4synsiBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1861.37034077; Eh
thumbnail.jpeg2-May-2019cat10_TS4synsi_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1861.5204005; Eh
thumbnail.jpeg2-May-2019cat4_TS4antireABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2766.59152775; Eh
thumbnail.jpeg2-May-2019cat4_TS4antireA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2766.7750918; Eh
thumbnail.jpeg2-May-2019cat4_TS4antireBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2766.58923183; Eh
thumbnail.jpeg2-May-2019cat4_TS4antireB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2766.7752881; Eh
thumbnail.jpeg2-May-2019cat4_TS4synsiABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2766.58375490; Eh
thumbnail.jpeg2-May-2019cat4_TS4synsiA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2766.7696582; Eh
thumbnail.jpeg2-May-2019cat4_TS4synsiBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2766.58227054; Eh
thumbnail.jpeg2-May-2019cat4_TS4synsiB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2766.7700206; Eh
thumbnail.jpeg2-May-2019cat5_TS4antireABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2715.72448304; Eh
thumbnail.jpeg2-May-2019cat5_TS4antireA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2715.9075508; Eh
thumbnail.jpeg2-May-2019cat5_TS4antireBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2715.72354807; Eh
thumbnail.jpeg2-May-2019cat5_TS4antireB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2715.9072865; Eh