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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 7González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1838.19733136; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/NMR NMRGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.01248042; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/TMS/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--449.295104512; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Glycidol GlycidolGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--268.413460238; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/CO2 CO2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--188.644648902; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/wB97xD/HCarb/B3LYP B3LYPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--2027.48159170; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OMe/IC_Me/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1878.31864583; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 9González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.01031679; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/IC_3/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1839.01065991; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/BP86/OMe/IC_Me/IC_Me_2/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1878.31971964; Eh
Results 1-10 of 107 (Search time: 0.001 seconds).