1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Jul-2025HE__m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XDEF2TZVP-861.8478787; Eh
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-2025opt_triplet_PhSO2IRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-1077.62064653; Eh
thumbnail.jpeg20-May-2025sp_triplet_PhSO2IRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-1078.2447233; 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-2025opt_iodo_radicalRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-297.771072728; Eh
thumbnail.jpeg20-May-2025sp_iodo_radicalRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-297.7806623; Eh
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