1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Mar-2024BI_radSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-690.181785417; Eh
thumbnail.jpeg11-Mar-2024BIHSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-690.812818641; Eh
thumbnail.jpeg12-Nov-2024/Pt3-Sn-C3N4 Pt3-sn-C3N4-CH2+CHCH3_(σ_adsorption)Pan, Jievasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--541.79678466; eV
thumbnail.jpeg27-May-2024SbW9_Ti-Oallyl-OOH_HOSiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TS-OleSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TiOO_OH-SiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TS_OtransSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TS-HSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TiOOHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TS-HSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
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