1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Nov-2025IV-1a-DMDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRM062XDEF2TZVP-761.8810739; Eh
thumbnail.jpeg5-Nov-2025II-1a-DMDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUM062XDEF2TZVP-761.7359194; Eh
thumbnail.jpeg5-Nov-2025V-1a-DMDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUM062XDEF2TZVP-761.721303; Eh
thumbnail.jpeg5-Nov-2025I-1a-DMDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRM062XDEF2TZVP-761.5869431; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldful_TPSShD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1116.89524713529977; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldless_TPSShD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-520.07352223672638; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldful_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1115.95746220516435; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldless_B3LYPD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-519.70534026470591; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldful_M06D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1116.36385865267607; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldless_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-519.40954823134064; Eh
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