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/Au/100 C6H6_1Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--223.63744003; eV
thumbnail.jpeg25-Jun-2024/Intermediates/Au/100 C6H6S_1Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--227.83187554; eV
thumbnail.jpeg18-Jun-2024/Transition_states/Rh/111 2513-2412Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--
Login required26-Aug-2024geom172_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0132364; Eh
Login required26-Aug-2024geom2_LLT_nox2_w5García-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1029.1396683; Eh
Login required26-Aug-2024geom5_nox_w12_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1241.2661462; Eh
thumbnail.jpeg6-Sep-2024/PBE/Nb Nb24O72-10HBuils, JordiADF; 2019Geometry optimizationPBETZP-33.96254274; Eh
Login required26-Aug-2024geom10_ee_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-6618.4686975; Eh
Login required26-Aug-2024geom10_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4140228; Eh
Login required26-Aug-2024geom2_LLT_w5García-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-382.1492001; Eh
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