1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Sep-2024/PBE/W W03O10-2HBuils, JordiADF; 2019Geometry optimizationPBETZP-4.28198562; Eh
thumbnail.jpeg6-Sep-2024/PBE/W W04O13-2HBuils, JordiADF; 2019Geometry optimizationPBETZP-5.54483989; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Co/0001 2322-2222Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Co/0001 2323-2223Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Co/0001 2422-2321Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--
Login required16-Jul-2024/M_Fe_N_din6_s_c3_013/Co_Fe_N_din6_s_c3_013 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--615.13658965; eV
Login required26-Aug-2024geom0_w5_HLT_B3LYP_6311Gdp_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-382.3294466; Eh
thumbnail.jpeg6-Sep-2024/M06L/Ta Ta03O10-1HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom53_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7854405; Eh
thumbnail.jpeg6-Sep-2024/PBE/W W03O10-1HBuils, JordiADF; 2019Geometry optimizationPBETZP-4.31327507; Eh
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