1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-May-2025ipMECP4-5_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2394.64911823; Eh
thumbnail.jpeg13-May-2025tpMECP4-5_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2394.64080273; Eh
thumbnail.jpeg13-May-2025iHCH33Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) GENECP-158.467606919; Eh
thumbnail.jpeg13-May-2025ibTS3-4ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.95172595; Eh
thumbnail.jpeg13-May-2025tbTS3-4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.94620205; Eh
thumbnail.jpeg13-May-2025tbInt4ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.96912181; Eh
thumbnail.jpeg13-May-2025ibInt4ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.97990162; Eh
thumbnail.jpeg13-May-2025tbInt4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.96138286; Eh
thumbnail.jpeg13-May-2025ibInt4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.97492785; Eh
thumbnail.jpeg13-May-2025ibTS3-4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D) GENECP-2433.95484148; Eh
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