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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Racemization/BnNH2 BnNH2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--326.892549497; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan1 Scan1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.270240836; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Product_5 Product_5González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.932272340; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/No_Cat/Before BeforeGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.933533856; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/No_Cat/After AfterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.926109285; Eh
thumbnail.jpeg1-Dec-2017/Racemization/TS_H/Scan/DZP DZPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.47243730; Eh
thumbnail.jpeg1-Dec-2017/Racemization/TS_H/Scan/DZP/Zoom_TZDP Zoom_TZDPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.92009403; Eh
thumbnail.jpeg1-Dec-2017/Racemization/TS_Rac/Int_Rac Int_RacGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.274453586; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next NextGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2214.94492594; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Before BeforeGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2215.51032479; Eh
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