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Showing results 6091 to 6110 of 25648 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Jul-2020g4a1201GarcĂ­a Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--80.31710731; eV
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
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/Gamma_butirolactone/Solvated_Single_points ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.62626599; Eh
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/Gamma_butirolactone/Solvated_Single_points TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.61786729; Eh
thumbnail.jpeg1-Dec-2016/gas 14pentanediolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---103.40797518; eV
thumbnail.jpeg23-Aug-2018/gas 1_hexeneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--98.53804417; eV
thumbnail.jpeg23-Aug-2018/gas 1_hexyneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--89.63495604; eV
thumbnail.jpeg23-Aug-2018/gas 1_hexyne_4hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--106.95362258; eV