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 8346 to 8365 of 25648 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Explicit_water TSepim_H2O-opt2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---559.91492828; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42706564; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-311G*-51770.8990113; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42706564; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-51756.6465836; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42857097; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-311G*-51770.8995212; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-51756.6476296; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss_PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42857097; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.39098259; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-311G*-51770.8598705; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.39098259; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-51756.6070112; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring Gcyc-dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.38603948; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring Mcyc-diss_Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.34617689; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring TScyc-diss-GRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---545.80175368; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring TScyc-diss-MRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---545.80528511; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring TSop-ring-GRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.17218716; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring TSop-ring-MRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.16710310; eV
Login required21-Jun-2019/Kioto Project After_TS2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1827.40096556; Eh