1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Jun-2025v4o12Masip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1189.33209023; Eh
thumbnail.jpeg13-May-2025Int4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2315.99931204; Eh
thumbnail.jpeg11-Mar-2024CuPS-reducedSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3572.36523688; Eh
thumbnail.jpeg11-Mar-2024Li3Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1350.37852772; Eh
thumbnail.jpeg11-Mar-2024Li2Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1161.79526451; Eh
thumbnail.jpeg11-Mar-2024Li1Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1161.68081983; Eh
thumbnail.jpeg12-Nov-2024/Pt1-C3N4 Pt1-C3N4-C3H8-TSPan, Jievasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexImproved Dimer MethodDFT--534.41303929; eV
thumbnail.jpeg25-Nov-2024/Tetracene/Dimers Dimer_BEIonut Octavian, StanGronOR; 23.00; under active developmentNOCINOCI-Fragments--1377.63801712; Eh
Login required27-Jul-2025Ground-StateMasip, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureUPBEPBEDEF2SVP GEN-9128.4946798; Eh
thumbnail.jpeg9-Jun-2025v10-eMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2822.46931538; Eh
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