1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-May-2025Int3ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2275.47696476; Eh
thumbnail.jpeg13-May-2025MECP3N_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2275.46631366; Eh
thumbnail.jpeg13-May-2025MECP3N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D) GENECP-2275.46631495; Eh
thumbnail.jpeg13-May-2025MECP3ON_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2275.47164293; Eh
thumbnail.jpeg13-May-2025MECP3ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D) GENECP-2275.47162341; Eh
thumbnail.jpeg13-May-2025N2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) GENECP-109.515658220; Eh
thumbnail.jpeg13-May-2025N3TrocBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-475.037954112; Eh
thumbnail.jpeg13-May-2025NCMeBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) GENECP-132.756598490; Eh
thumbnail.jpeg13-May-2025TS2-3_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2384.97583714; Eh
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