1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Jul-2025spx_I-2e_in_20250718145004Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5745.62119721720956; Eh
thumbnail.jpeg18-Jul-2025of_I-2e_in_20250718144924Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5745.77500803977182; Eh
thumbnail.jpeg22-Jul-2025spx_TS-1e-rev-CH-sing_20250722194527Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5827.66525627011470; Eh
thumbnail.jpeg20-May-2025opt_PhSO2_radicalRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-779.841030950; Eh
thumbnail.jpeg20-May-2025sp_PhSO2_radicalRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-780.4584058; Eh
thumbnail.jpeg20-May-2025sp_iodo_radicalRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-297.7806623; Eh
thumbnail.jpeg20-May-2025opt_²cyc-IIRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-1014.35821029; Eh
thumbnail.jpeg20-May-2025sp_cyc-IIIRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-1313.1092455; 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
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