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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 stransECinnamaldehydeFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--422.485822172; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 2-ChloroTroponeFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--804.581464676; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 scisECinnamaldehydeFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--422.484068737; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I1_Trans_1Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--1473.63104135; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I1_Cis_1Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--1473.63619058; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I3_Si_Down_Cis_1Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--1473.66762024; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I3_Re_Up_Cis_1Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--1473.66516306; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I3_Re_Down_Cis_1Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--1473.66489507; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I2_Cis_1Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--1473.66082930; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I3_Re_Down_Trans_1Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--1473.66018515; Eh
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