1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-May-2025eInt4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2355.32444527; Eh
thumbnail.jpeg13-May-2025eInt4ON_ossBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2355.3303324; Eh
thumbnail.jpeg13-May-2025Int5N_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2316.11924494; Eh
thumbnail.jpeg13-May-2025Int5O_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2316.12064088; Eh
thumbnail.jpeg13-May-2025product_methane_aminationBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-406.138950282; Eh
thumbnail.jpeg13-May-2025CH3CH3Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) GENECP-79.8328451458; Eh
thumbnail.jpeg13-May-2025tpTS3-4ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2394.62647334; Eh
thumbnail.jpeg13-May-2025ipTS3-4ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2394.63258877; Eh
thumbnail.jpeg13-May-2025tpTS3-4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2394.62582008; Eh
thumbnail.jpeg13-May-2025ipTS3-4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2394.63137302; Eh
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