1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Mar-20242Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1154.26884871; Eh
thumbnail.jpeg11-Mar-2024CuPS_excSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3572.18535888; Eh
thumbnail.jpeg11-Mar-2024CuPSSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3572.27994488; Eh
thumbnail.jpeg11-Mar-20245Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1343.46027720; Eh
thumbnail.jpeg11-Mar-20246Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1267.50358755; Eh
thumbnail.jpeg11-Mar-2024BIH_cat-radSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-690.653182595; Eh
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.jpeg27-May-2024PW9_Ti-Oallyl-OOH_HOSiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_Ti-Oallyl-OOH_HOSiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
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