1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-May-2025MECP3N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D) GENECP-2275.46631495; Eh
thumbnail.jpeg13-May-2025MECP3N_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2275.46631366; Eh
thumbnail.jpeg29-Oct-2025/S8F/S8F_sp f8_1int3oaVillares, MarioGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGEN-3707.4905848; Eh
thumbnail.jpeg17-Jul-2025/Pt3-C3N4 Pt3-C3N4-CH2CH2CH3-C2_(H_migration)Pan, Jievasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--545.33960494; eV
thumbnail.jpeg17-Jul-2025/Pt3-C3N4 Pt3-C3N4-CH2CH2CH3-TS2-C1Pan, Jievasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexImproved Dimer MethodDFT--544.92176087; eV
thumbnail.jpeg17-Jul-2025/Pt2 Pt2-CH2CH2CH3-TS2-C1Pan, Jievasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexImproved Dimer MethodDFT--63.73726372; eV
thumbnail.jpeg12-Sep-2025HPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4575.10056021; Eh
thumbnail.jpeg12-Sep-2025TS_HIPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4575.08590507; Eh
thumbnail.jpeg13-May-2025MECP3ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D) GENECP-2275.47162341; Eh
thumbnail.jpeg13-May-2025MECP3ON_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2275.47164293; Eh
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