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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
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.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
thumbnail.jpeg16-Feb-2018Compound2Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--5979.79875883; Eh
Login required7-Oct-20201cWang, FeiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-1969.20809086; Eh
Login required7-Oct-20202cWang, FeiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-1954.03350363; Eh
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