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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Oct-2018V-oxo_1e_distorted_re-optSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p)-4815.59945169; Eh
thumbnail.jpeg25-Jun-2018V-oxo_2e_dist_tripletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.68408576; Eh
thumbnail.jpeg25-Jun-2018V-oxo_2e_sym_tripletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.66532844; Eh
thumbnail.jpeg25-Jun-2018V-oxo_1e_distortedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.59944698; Eh
thumbnail.jpeg25-Jun-2018V-oxo_1e_symSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.59005707; Eh
thumbnail.jpeg25-Jun-2018V-thf_tripletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4972.72244086; Eh
Login required10-Dec-2018d01-a3pmo12-opt-pcm-1e_comLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYP--4163.34850905; Eh
thumbnail.jpeg16-Feb-2018Compound5Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--6092.77329781; Eh
thumbnail.jpeg16-Feb-2018Compound4Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--6168.78056207; Eh
thumbnail.jpeg16-Feb-2018Compound3apostrophePoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--6168.34694731; Eh
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