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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Feb-2018Compound5apostrophePoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYP--6092.84018420; Eh
thumbnail.jpeg16-Feb-2018PCo4_S3prime_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7162.55430246; 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
thumbnail.jpeg16-Feb-2018VCo4_S0_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7217.44449810; Eh
thumbnail.jpeg16-Feb-2018PCo4_S1prime_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7087.26848756; Eh
thumbnail.jpeg16-Feb-2018PCo4_TS_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7162.52404161; Eh
thumbnail.jpeg16-Feb-2018VCo4_S3prime_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7292.52608941; Eh
thumbnail.jpeg16-Feb-2018PCo4_S2_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7086.12012813; Eh
thumbnail.jpeg16-Feb-2018PCo4_S4_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7161.30688443; Eh
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