Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 106192 to 106211 of 107798 < previous   next >
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Gamma_butirolactone/Optimisations Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.57498284; Eh
thumbnail.jpeg/Gamma_butirolactone/Optimisations Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.58751681; Eh
thumbnail.jpeg/Gamma_butirolactone/Optimisations Linear_Transit_Bandeira, NunoGaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumRM06--1070.75365588; Eh
thumbnail.jpeg/Gamma_butirolactone/Optimisations ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.60167941; Eh
thumbnail.jpeg/Gamma_butirolactone/Optimisations ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.59863478; Eh
thumbnail.jpeg/Gamma_butirolactone/Optimisations TS1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1032.55983480; Eh
thumbnail.jpeg/Gamma_butirolactone/Optimisations TS_1_afterBandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1032.58223622; Eh
thumbnail.jpeg/Gamma_butirolactone/Optimisations TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevC.01Geometry optimization TSRM06--1032.59178744; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points Int_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.60542923; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points Int_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.60400216; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points Int_3Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.61454954; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points ProductBandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.62626599; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points ReactantsBandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.59259565; Eh
thumbnail.jpeg/Gamma_butirolactone/Solvated_Single_points TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Single point StructureRM06--1032.61786729; Eh
thumbnail.jpeg/gas 14pentanediolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---103.40797518; eV
thumbnail.jpeg/gas chloroaceticLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---44.85304930; eV
thumbnail.jpeg/gas formicLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---29.73803496; eV
thumbnail.jpeg/gas gama_valerolatoneLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---88.70360188; eV
thumbnail.jpeg/gas h2Li, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---6.76647285; eV