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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/Frozen3 Frozen3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2179.15465318; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down/B97D3 B97D3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2178.66366288; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/B97d3/FAIL2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2178.47473025; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Aldehyde/Int IntGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.94676310; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan2_2 Scan2_2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.264959142; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Aldehyde/Int/No_H No_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.92874871; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_FAIL Down_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2026.43802559; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2177.68211478; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan2_2/Next NextGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.267535894; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Prod_H Prod_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.933545631; Eh
Results 691-700 of 701 (Search time: 0.002 seconds).