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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-1e_comLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYP--4163.34850905; 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
thumbnail.jpeg16-Feb-2018PCo4_S2prime_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7086.53814518; Eh
thumbnail.jpeg20-Nov-2020GD2Fe4O_7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.58276659; Eh
thumbnail.jpeg16-Feb-2018PCo4_S2prime_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7086.53814541; Eh
thumbnail.jpeg16-Feb-2018VCo4_S2_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7216.08430553; Eh
Login required7-Oct-20201aWang, FeiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-3616.85678352; Eh
thumbnail.jpeg16-Feb-2018Compound4Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--6168.78056207; Eh
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