1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2025/TiO2(110)/Oximes/Formaldoxime/hollow_M5c-Oip config_2Van Hout, Thomasvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--1116.07026408; eV
thumbnail.jpeg2-May-2024subs4-triplet-twistedSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-769.845108109; Eh
Login required26-Aug-2024geom289_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9627412; Eh
Login required26-Aug-2024geom28_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1310106; Eh
Login required26-Aug-2024geom103_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0220618; Eh
Login required26-Aug-2024geom56_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0260208; Eh
thumbnail.jpeg6-Sep-2024/PBE/V V03O10-1HBuils, JordiADF; 2019Geometry optimizationPBETZP-4.49365591; Eh
thumbnail.jpeg2-May-2024TXSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization StructureRB3LYPGEN-973.752178767; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Co/0001 2316-2201+0111Morandi, 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 2011-2001+0011Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--
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