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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Jul-2020g481202García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--72.63769632; eV
thumbnail.jpeg1-Jul-2020g481206García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--72.20225043; eV
thumbnail.jpeg1-Jul-2020g481209García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--72.17132303; eV
thumbnail.jpeg1-Jul-2020g48120cGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.82059522; eV
thumbnail.jpeg1-Jul-2020g482101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--79.97750787; eV
thumbnail.jpeg29-Jun-2020g4a1101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--80.11227266; eV
thumbnail.jpeg1-Jul-2020g4a1101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--80.11227266; eV
thumbnail.jpeg1-Jul-2020g4a1201García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--80.31710731; eV
thumbnail.jpeg29-Sep-2021G_RVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRPBE1PBESDD SDD/DEF2TZV-2507.51455215; Eh
thumbnail.jpeg29-Sep-2021G_SVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRPBE1PBESDD SDD/DEF2TZV-2507.51627198; 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/Optimisations Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.58751681; 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 ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.60167941; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.59863478; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations TS1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1032.55983480; 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 TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevC.01Geometry optimization TSRM06--1032.59178744; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Solvated_Single_points Int_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.60542923; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Solvated_Single_points Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.60400216; Eh