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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/Optimisations Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.58751681; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.60167941; 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_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.16076082; 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 ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1111.19007602; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations TS_1_afterBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.58223622; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations Linear_Transit_Bandeira, NunoGaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumRM06--1070.75365588; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.59863478; Eh
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