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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg16-Feb-2018VCo4_TS_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7292.49247858; Eh
thumbnail.jpeg16-Feb-2018VCo4_S3_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7291.89649374; Eh
thumbnail.jpeg16-Feb-2018VCo4_S4_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7291.27296114; Eh
thumbnail.jpeg16-Feb-2018PCo4_S0_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7087.46610517; Eh
thumbnail.jpeg16-Feb-2018PCo4_S1_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7086.79384448; Eh
thumbnail.jpeg16-Feb-2018VCo4_S1prime_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7217.23402842; Eh
thumbnail.jpeg16-Feb-2018VCo4_S1_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7216.75887995; Eh
thumbnail.jpeg12-Sep-2017/Gaussian09_calculations/opt SI_ramanRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUBP866-31g(d,p); SDD-4002.85874846; Eh
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