1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Jun-2024/Intermediates/Ir/100 CHMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
Login required26-Aug-2024geom6_aa_A_LLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G(D)-6869.7999231; Eh
Login required26-Aug-2024geom19_LLT_nox2_w5García-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1029.1422838; Eh
Login required26-Aug-2024geom11_nox_w9_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1011.4100047; Eh
Login required26-Aug-2024geom6_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1298851; Eh
Login required26-Aug-2024geom34_eeGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6614.7037101; Eh
thumbnail.jpeg16-Jan-2026/FG_dataset/amides/gas 49X1Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--85.09142633; eV
Login required19-Mar-2026/VMo V01Mo05O19-2H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-7.88255827; Eh
Login required19-Mar-2026/W W04O13-2H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-5.54483989; Eh
Login required19-Mar-2026/W W05O17-1H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-7.44400900; Eh
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