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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/Scan_Down2/B97d3/Scan4_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---2179.09489680; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2102.82844608; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan2_2/TZDP TZDPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.390764839; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/Frozen2 Frozen2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2179.16128811; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/Guess_Freq Guess_FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2102.82164384; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/B97d3/Scan3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2178.60134373; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/TZ2P TZ2PGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2103.31736536; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2103.31390977; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Protonated_Cat/B97D3 B97D3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1569.96779646; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2179.19366689; Eh
Results 671-680 of 701 (Search time: 0.002 seconds).