1. Institute of Chemical Research of Catalonia

Search        

Start a new search
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Jul-2025HE-_m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XDEF2TZVP-861.9973081; Eh
thumbnail.jpeg17-Jul-2025II_m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XDEF2TZVP-1376.875998; Eh
thumbnail.jpeg17-Jul-2025HE_m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XDEF2TZVP-862.49777; Eh
thumbnail.jpeg20-May-2025triplet_EDA_complex_chloro_trifluoromethylationRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-1733.78989323; Eh
thumbnail.jpeg20-May-2025TDDFT_EDA_complex_chloro_trifluoromethylationRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRPBEPBE; TD-FCDEF2TZVP-1733.810353; Eh
thumbnail.jpeg20-May-2025radical_intermediate_Cl_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-848.089817018; Eh
thumbnail.jpeg20-May-2025radical_CF3SO2Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-885.683487722; Eh
thumbnail.jpeg20-May-2025radical_intermediate_Cl_internal_carbon_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-848.085890000; Eh
thumbnail.jpeg20-May-2025ts_CF3_addition_to_internal_carbon_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-725.348646043; Eh
thumbnail.jpeg20-May-2025ts_CF3_addition_to_phenyl_ring_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-725.347603140; Eh
Results 631-640 of 12354 (Search time: 0.004 seconds).

Discover