1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Mar-2024SP_A16García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) LANL2DZ GENECP-516.4585091; Eh
thumbnail.jpeg1-May-2023/Bulks Ru-bulkMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--19.63396922; eV
thumbnail.jpeg14-Jun-2024/Au25_clusters/Au25_react Au24Cuk_SH-00_COIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--
Login required26-Aug-2024geom40_partialdiimine_w3_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-2569.732201; Eh
Login required26-Aug-2024geom40_nox_w6_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-782.107603756; Eh
Login required26-Aug-2024geom40_nox_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-858.5307294; Eh
Login required26-Aug-2024geom40_nox_w9_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1011.408042; Eh
Login required26-Aug-2024geom40_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9687001; Eh
Login required26-Aug-2024geom41_aa_A_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-6872.1297078; Eh
Login required26-Aug-2024geom41_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1387421; Eh
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