1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg17-Jul-2025/Pt4-Al2O3 Pt4-Al2O3-C3H8-TS1-C1Pan, Jievasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexImproved Dimer MethodDFT--1262.16059069; eV
thumbnail.jpeg11-Mar-2024CuPS_excSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3572.18535888; Eh
thumbnail.jpeg11-Mar-2024CuPSSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3572.27994488; Eh
thumbnail.jpeg11-Mar-2024TSSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GEN-1862.08475687; Eh
thumbnail.jpeg11-Mar-20245Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1343.46027720; Eh
thumbnail.jpeg11-Mar-20246Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1267.50358755; Eh
thumbnail.jpeg11-Mar-2024BIH_cat-radSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-690.653182595; Eh
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