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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Feb-2018Compound6Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--5979.48907113; Eh
Login required10-Dec-2018d01-a3pmo12-opt-pcm_comLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYP--4163.19533810; Eh
thumbnail.jpeg16-Feb-2018Compound7Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6267.36901769; Eh
Login required7-Oct-20201aWang, FeiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-3616.85678352; Eh
thumbnail.jpeg14-May-2018/NbL TS2-activ_LSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg16-Feb-2018Compound5apostrophePoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYP--6092.84018420; Eh
thumbnail.jpeg16-Feb-2018Compound1Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6267.67537170; Eh
thumbnail.jpeg16-Feb-2018Compound3Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6168.37906586; Eh
Login required7-Oct-20201bWang, FeiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3832.76204976; Eh
thumbnail.jpeg16-Feb-2018Compound4apostrophePoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6168.81239968; Eh
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