1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020GD3Fe4OH_5_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.39672139; Eh
thumbnail.jpeg20-Nov-2020GD3Fe4OH_6_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.64683927; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-6924.61431573; Eh
thumbnail.jpeg20-Nov-2020GD3largeFe4H2O_7_20from5Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7001.53686371; Eh
thumbnail.jpeg20-Nov-2020GD3FeOHFe2FeOH_8_21freqBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.41245890; Eh
thumbnail.jpeg20-Nov-2020Co4-SK-OH2-10_13Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7088.07035289; Eh
thumbnail.jpeg20-Nov-2020Fe-O-OH2-OH2_TS2-5_5Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-4040.95656769; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OHiOH_-8_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Single point MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-6999.95930590; Eh
thumbnail.jpeg20-Nov-2020GD3Fe4O_7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.21030068; Eh
thumbnail.jpeg16-Feb-2018PCo4_TS_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7162.52404785; Eh
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