Browsing by Subject Homogeneous catalysis

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Oct-2020C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2286.1876382; Eh
thumbnail.jpeg22-Oct-2020C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2286.1876382; Eh
Login required22-Oct-2020C70Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2667.3123052; Eh
thumbnail.jpeg22-Oct-2020C70Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2667.3123052; Eh
Login required22-Oct-2020DIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-1185.1069132; Eh
thumbnail.jpeg22-Oct-2020DIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-1185.1069132; Eh
Login required28-Jul-2022dmbutanoic_I-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2685.7682834; Eh
Login required28-Jul-2022dmbutanoic_I-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2685.7891648; Eh
Login required28-Jul-2022dmbutanoic_II-S0Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2675549; Eh
Login required28-Jul-2022dmbutanoic_II-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2859339; Eh
Login required28-Jul-2022dmbutanoic_II-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.3001318; Eh
Login required28-Jul-2022dmbutanoic_III-S0Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2774234; Eh
Login required28-Jul-2022dmbutanoic_III-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2993547; Eh
Login required28-Jul-2022dmbutanoic_III-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2799833; Eh
Login required28-Jul-2022dmbutanoic_IV-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.3052734; Eh
Login required28-Jul-2022dmbutanoic_IV-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.3054363; Eh
Login required28-Jul-2022dmbutanoic_IV_carb-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2776661; Eh
Login required28-Jul-2022dmbutanoic_IV_carb-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2775753; Eh
Login required28-Jul-2022dmbutanoic_TSII-III-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2796309; Eh
Login required28-Jul-2022dmbutanoic_TSIII-IV_carbonyl-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2797171; Eh