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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I1_Et3NHBF4_Cis_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4763.65482005; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I1_Trans_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4046.92361524; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I2_Cis_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4046.95410005; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I2_Et3NHBF4_Cis_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4763.65979202; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I2I_Et3NHBF4_Cis_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4763.65545429; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I3_Et3NHBF4_Cis_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4763.66090623; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I3_Re_Down_Cis_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4046.95871520; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I3_Re_Down_Trans_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4046.95336487; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I3_Re_Up_Cis_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4046.96020655; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_3 I3_Re_Up_Trans_3Fianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--4046.95481147; Eh