1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom281_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9608881; Eh
thumbnail.jpeg2-May-2024subs3-ESolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPGEN-759.771154703; Eh
thumbnail.jpeg6-Sep-2024/PBE/V V02O07-1HBuils, JordiADF; 2019Geometry optimizationPBETZP-3.17077603; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Co/0001 2423-2415+0011Morandi, 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 2312-2302+0011Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--
thumbnail.jpeg8-May-2024/Gaussian_data_GGA SO4Benzidi, HindGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ-310.613328925; Eh
thumbnail.jpeg8-May-2024/CoMoO4 CoMoO4_surf_conf1Benzidi, Hindvasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complexGeometry optimizationDFT--363.52899258; eV
thumbnail.jpeg23-Jul-2025/TiO2(110)/Oximes/Formaldoxime/hollow_M5c-Obr config_3Van Hout, Thomasvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--1115.93110535; eV
thumbnail.jpeg6-Sep-2024/BP86/PMo P00Mo01O04-2HBuils, JordiADF; 2019Single pointBP86TZP-
thumbnail.jpeg6-Sep-2024/BP86/Ta Ta24O72-10HBuils, JordiADF; 2019Single pointBP86TZP-
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