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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Ligand_BasicityAnalysis/TS_H TS_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--1646.40395890; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Hydronium HydroniumGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--76.8258527410; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--76.4308087528; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Glycidol GlycidolGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--268.320420768; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D Scan_2DGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2102.82615133; 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/Freq_FAIL Freq_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2102.81706548; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2102.83007568; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2103.31675795; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan2_2/TZDP TZDPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.390764839; Eh
Results 421-430 of 447 (Search time: 0.002 seconds).