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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Oct-20187_5-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-1304.36799145; Eh
thumbnail.jpeg15-Oct-20187_5_bFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1304.68222857; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations Int_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.16076082; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumRM06--1111.15536132; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.18077005; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations LT_proton_shiftBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure---1109.99046817; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.19007602; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure---1111.18109227; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1111.13825847; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1111.17772850; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Solvated_Single_points Int_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.18662076; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Solvated_Single_points Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.18566061; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Solvated_Single_points Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.20927227; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Solvated_Single_points ProductBandeira, NunoGaussian; 09; EM64L-G09RevC.01Single point StructureRM06--1111.21456735; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Solvated_Single_points ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.20659512; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Solvated_Single_points TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.16962197; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Solvated_Single_points TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1111.20468322; Eh
thumbnail.jpeg26-Apr-20177aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1234.68129499; Eh
thumbnail.jpeg26-Apr-20177bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-2268.16775666; Eh
thumbnail.jpeg29-Sep-20177major_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDlanl2dz; 6-31+g(d)-3947.42424765; Eh