1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Jul-2025IrII_m06Li, YingziGaussian; 16; ES64L-G16RevA.03Single point StructureUM06GENECP-2941.9725381; Eh
thumbnail.jpeg17-Jul-2025C_m06Li, YingziGaussian; 16; ES64L-G16RevA.03Single point StructureUM06GENECP-6507.8236108; Eh
thumbnail.jpeg17-Jul-2025D_m06Li, YingziGaussian; 16; ES64L-G16RevA.03Single point StructureUM06GENECP-4885.9860787; Eh
thumbnail.jpeg17-Jul-2025E_m06Li, YingziGaussian; 16; ES64L-G16RevA.03Single point StructureRM06GENECP-5117.5203123; Eh
thumbnail.jpeg17-Jul-2025D__m06Li, YingziGaussian; 16; ES64L-G16RevA.03Single point StructureRM06GENECP-4886.1344443; Eh
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-2025sp_ts_SO2_releaseRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-3849.0969634; Eh
thumbnail.jpeg20-May-2025sp_CF3SO2BrRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-3460.6834866; Eh
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