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Browsing by Subject Homogeneous catalysis

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Showing results 41 to 60 of 124 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jul-2022hexanoic-MnIV_oxyl_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2609.2936001; Eh
thumbnail.jpeg28-Jul-2022hexanoic-MnIV_oxyl_S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2609.2745739; Eh
thumbnail.jpeg28-Jul-2022hexanoic-TS_carb-beta-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2464312; Eh
thumbnail.jpeg28-Jul-2022hexanoic-TS_carb-delta-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2622492; Eh
thumbnail.jpeg28-Jul-2022hexanoic-TS_carb-delta-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.258796; Eh
thumbnail.jpeg28-Jul-2022hexanoic-TS_carb-gamma-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2623944; Eh
thumbnail.jpeg28-Jul-2022hexanoic-TS_carb-gamma-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2587802; Eh
thumbnail.jpeg28-Jul-2022hexanoic-TS_oxo-beta-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2889577; Eh
thumbnail.jpeg28-Jul-2022hexanoic-TS_oxo-delta-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2881913; Eh
thumbnail.jpeg28-Jul-2022hexanoic-TS_oxo-gamma-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2828292; Eh
thumbnail.jpeg25-Oct-2023/HFIPP A1Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6117.70693980; Eh
thumbnail.jpeg25-Oct-2023/HFIPP A2Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6004.39510014; Eh
thumbnail.jpeg25-Oct-2023/HFIPP A3Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6082.94476101; Eh
thumbnail.jpeg25-Oct-2023/HFIPP A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6082.94434623; Eh
thumbnail.jpeg25-Oct-2023/HFIPP HFIPPLledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-2708.32362056; Eh
thumbnail.jpeg25-Oct-2023/HFIPP TSA3A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-6082.92575633; Eh
thumbnail.jpeg28-Jul-2022KIE_RC_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5405296; Eh
thumbnail.jpeg28-Jul-2022KIE_RC_S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5243857; Eh
thumbnail.jpeg28-Jul-2022KIE_TS_carb-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-3974.64865664; Eh
thumbnail.jpeg28-Jul-2022KIE_ts_oxo_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-4879.60256632; Eh
Showing results 41 to 60 of 124 < previous   next >