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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/Int2 Int2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1034.03162584; Eh
thumbnail.jpeg31-Jul-2015/Aniline/Uncatalyzed/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--669.055307491; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Uncatalyzed/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--595.303333233; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/Water/1_Water/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--671.796785469; Eh
thumbnail.jpeg31-Jul-2015/Aniline/Catalyzed/TBD/Product P+TBDGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1107.81485137; Eh
thumbnail.jpeg31-Jul-2015/Aniline/Reactants/TBD TBDGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--438.672387190; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Uncatalyzed/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--595.365672718; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/Int3 Int3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1034.05876533; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/Int0 Int0González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1034.02530133; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/TS1 TS1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--1034.02109661; Eh
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