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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1838.93901688; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--76.4547664782; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_4/10 10González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1838.98621886; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_2 Glycidol_2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--307.745165095; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_4/11 11González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.00732064; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1839.02411117; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--307.746396501; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/Al AlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1570.57266550; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_3/NMR NMRGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--307.747447502; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Al AlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1570.49307571; Eh
Results 31-40 of 62 (Search time: 0.001 seconds).