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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2018bulk_r_PTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---848.82045666; eV
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/AD ADGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1034.04596972; 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/Int1 Int1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1034.02546424; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/Int2 Int2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1034.03162584; 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/Product P+TBDGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1034.06105276; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/Scan ScanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPM6--0.280438686170; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/TS1 TS1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--1034.02109661; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--1034.04349475; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/Water/1_Water/AD ADGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--671.778638701; 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/Butylamine/Catalyzed/Water/1_Water/TS TS-WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--671.747244637; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/Water/2_Water/AD ADGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--748.214349336; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/Water/2_Water/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--748.234582789; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/Water/2_Water/Scan ScanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Minimum---0.472991347417; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/Water/2_Water/TS TS-2WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--748.175032788; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Reactants/Butylamine ButylamineGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--213.733449361; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Reactants/Carbonate CarbonateGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--381.608334345; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Reactants/TBD TBDGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--438.674054269; Eh