1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Aug-2025PhO2S-OHNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-855.728945260; Eh
thumbnail.jpeg27-Aug-2025nfsi-kNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-1714.32969791; Eh
thumbnail.jpeg27-Aug-2025HOBF3KNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-1000.39294098; Eh
thumbnail.jpeg27-Aug-2025bf4kNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-1024.43132168; Eh
thumbnail.jpeg27-Aug-2025h2oNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-76.4011520359; Eh
thumbnail.jpeg27-Aug-2025bf3Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-324.494547288; Eh
thumbnail.jpeg27-Aug-2025kfNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-699.831711598; Eh
thumbnail.jpeg27-Aug-2025/Mechanism_A fig1_int_VII_NoBF3Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-2447.76324043; Eh
thumbnail.jpeg27-Aug-2025/Mechanism_A fig1_int_VIII_noBF3Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-1567.99548886; Eh
thumbnail.jpeg27-Aug-2025/Mechanism_A fig1_int_VNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G++(D,P) GENECP-2772.23921296; Eh
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