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/Mo Mo09O38-19HBuils, JordiADF; 2019Geometry optimizationPBETZP-
thumbnail.jpeg6-Sep-2024/PBE/Mo Mo09O38-17HBuils, JordiADF; 2019Geometry optimizationPBETZP-
thumbnail.jpeg23-Jul-2024/Ni_211 Ni-CHGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--646.09476187; eV
thumbnail.jpeg23-Jul-2024/Ni_211 Ni-CGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--642.37886888; eV
thumbnail.jpeg23-Jul-2025/TiO2(110)/CxHyS/Ethanethial/top_M5c config_1Van Hout, Thomasvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--1118.58193073; eV
Login required26-Aug-2024geom158_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0208504; Eh
thumbnail.jpeg6-Sep-2024/M06L/V V09O27-1HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom25_w9_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-687.9112238; Eh
thumbnail.jpeg9-May-2024/Pd/BS1/NHC OATSJover Modrego, JesúsGaussian; 09; AS64L-G09RevD.01Geometry optimization TSRB3LYP6-31G* SDD GEN-3235.86672836; Eh
thumbnail.jpeg6-Sep-2024/PBE/Mo Mo09O37-16HBuils, JordiADF; 2019Geometry optimizationPBETZP-
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