1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-May-2025tbMECP4-5_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2433.95921359; Eh
thumbnail.jpeg13-May-2025ibMECP4-5_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D) GENECP-2433.97273675; Eh
thumbnail.jpeg13-May-2025ibInt5O_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2434.08121344; Eh
thumbnail.jpeg13-May-2025Int3ON_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2275.47922213; Eh
thumbnail.jpeg13-May-2025Int3N_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2275.46852555; Eh
thumbnail.jpeg13-May-2025Int3N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2275.48546156; Eh
thumbnail.jpeg13-May-2025Int2O_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2385.01050323; Eh
thumbnail.jpeg13-May-2025Int2N_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2385.01380909; Eh
thumbnail.jpeg13-May-2025Int1_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-1909.93813070; Eh
thumbnail.jpeg13-May-2025Int0Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2042.73675944; Eh
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