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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Solvated_Single_points ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Solvated_Single_points TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.59259565; 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/Gamma_butirolactone/Solvated_Single_points Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.60400216; 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/Gamma_butirolactone/Solvated_Single_points TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.61786729; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.60167941; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.57498284; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Solvated_Single_points Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.61454954; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations Int_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.16076082; Eh
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