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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Anti_Re_Up_Trans_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.79566000; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Anti_Si_Down_Cis_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Single point StructureRM062X--1818.80732693; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Anti_Si_Down_Trans_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.79046062; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Anti_Si_Up_Cis_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Single point StructureRM062X--1818.79571578; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Anti_Si_Up_Trans_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.79132280; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Syn_Re_Down_Cis_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.81027401; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Syn_Re_Down_Trans_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.78334208; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Syn_Re_Up_Cis_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.81027401; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Syn_Re_Up_Trans_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.79932668; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Syn_Si_Down_Cis_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.80590724; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Syn_Si_Down_Trans_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.79095131; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Syn_Si_Up_Cis_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.80592378; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 T4Syn_Si_Up_Trans_2Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRM062X--1818.78365638; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_2 TroponeFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--345.134509920; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 (3R,3aR)-FuranoneFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--3571.77938924; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 (3R,3aS)-FuranoneFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--3571.77240700; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 (3S,3aR)-FuranoneFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--3571.77240703; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 (3S,3aS)-FuranoneFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--3571.77937200; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 2-PhenylTroponeFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--575.932614077; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I1_Cis_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4046.92917419; Eh