Browsing by Subject Density functional calculations

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Showing results 312 to 331 of 331 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg23-Jun-2020TS6BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-915.6565273; Eh
thumbnail.jpeg3-Oct-2019TS_55_CONCERTEDArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYP--2785.22568918; Eh
thumbnail.jpeg3-Oct-2019TS_56d_CONCERTEDArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYP--2785.22292762; Eh
thumbnail.jpeg3-Oct-2019TS_56f_CONCERTEDArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYP--2785.22952927; Eh
thumbnail.jpeg3-Oct-2019TS_66_CONCERTEDArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYP--2785.21244452; Eh
Login required22-Oct-2020TS_C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3471.279508; Eh
Login required22-Oct-2020TS_C70_alphaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4065991; Eh
Login required22-Oct-2020TS_C70_alpha_bisArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4036364; Eh
Login required22-Oct-2020TS_C70_betaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4041852; Eh
thumbnail.jpeg23-Jun-2020TSrMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.5927499; Eh