Browsing by Author Poblet, Josep M.

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Showing results 41 to 51 of 51 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Feb-2018VCo4_S1prime_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7217.23402837; Eh
thumbnail.jpeg16-Feb-2018VCo4_S2_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7216.08430553; Eh
thumbnail.jpeg16-Feb-2018VCo4_S2_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7216.08430785; Eh
thumbnail.jpeg16-Feb-2018VCo4_S3_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7291.89649374; Eh
thumbnail.jpeg16-Feb-2018VCo4_S3_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7291.89649367; Eh
thumbnail.jpeg16-Feb-2018VCo4_S3prime_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7292.52608941; Eh
thumbnail.jpeg16-Feb-2018VCo4_S3prime_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7292.52609075; Eh
thumbnail.jpeg16-Feb-2018VCo4_S4_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7291.27296114; Eh
thumbnail.jpeg16-Feb-2018VCo4_S4_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7291.27296159; Eh
thumbnail.jpeg16-Feb-2018VCo4_TS_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7292.49247858; Eh
thumbnail.jpeg16-Feb-2018VCo4_TS_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7292.49247852; Eh