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Browsing by Subject Density functional calculations

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Showing results 312 to 331 of 341 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019TS1_55_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUB3LYP--2785.23034467; Eh
thumbnail.jpeg3-Oct-2019TS1_56d_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP--2785.22389201; Eh
thumbnail.jpeg3-Oct-2019TS1_56d_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP--2785.22537826; Eh
thumbnail.jpeg3-Oct-2019TS1_66_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUB3LYP--2785.20774107; Eh
thumbnail.jpeg3-Oct-2019TS1_66_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUB3LYP--2785.21305952; Eh
thumbnail.jpeg23-Jun-2020TS1BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.1629748; Eh
thumbnail.jpeg23-Jun-2020TS2Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.5924074; Eh
thumbnail.jpeg3-Oct-2019TS2_55_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUB3LYP--2785.24962224; Eh
thumbnail.jpeg3-Oct-2019TS2_55_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUB3LYP--2785.24734895; Eh
thumbnail.jpeg3-Oct-2019TS2_56d_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUB3LYP--2785.22810934; Eh
thumbnail.jpeg3-Oct-2019TS2_56f_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUB3LYP--2785.24870535; Eh
thumbnail.jpeg3-Oct-2019TS2_66_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUB3LYP--2785.21809268; Eh
thumbnail.jpeg23-Jun-2020TS2_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6338414; Eh
thumbnail.jpeg23-Jun-2020TS3Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6214609; Eh
thumbnail.jpeg23-Jun-2020TS4_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6446844; Eh
thumbnail.jpeg23-Jun-2020TS4BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-915.6579274; Eh
thumbnail.jpeg23-Jun-2020TS5Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-992.5904823; Eh
thumbnail.jpeg23-Jun-2020TS5_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-916.0999699; Eh
thumbnail.jpeg23-Jun-2020TS5BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-915.653199; Eh
thumbnail.jpeg23-Jun-2020TS6_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-916.1158661; Eh
Showing results 312 to 331 of 341 < previous   next >