1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Mar-2026/Mo Mo05O16-1H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-
Login required26-Aug-2024geom0_nox_w5_nodisp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-705.8833921; Eh
Login required26-Aug-2024geom52_nox2_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1487.7785622; Eh
thumbnail.jpeg6-Sep-2024/M06L/Nb H3OBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg6-Sep-2024/PBE/Mo Mo08O26-1HBuils, JordiADF; 2019Geometry optimizationPBETZP-
thumbnail.jpeg6-Sep-2024/PBE/Mo Mo07O24-0HBuils, JordiADF; 2019Geometry optimizationPBETZP-
thumbnail.jpeg18-Jun-2024/Transition_states/Cd/0001 2315-2202+0111Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Cd/0001 2111-2101+0011Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--
thumbnail.jpeg26-Jul-2024/Ni_111_adat CO_1González Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--952.61714890; eV
thumbnail.jpeg26-Jul-2024/Ni_111_adat COGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--952.61714890; eV
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