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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_3 Glycidol_3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--268.401422796; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 6González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1838.16743004; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_2/NMR NMRGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--268.432069895; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.00710847; 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/BP86/OMe/IC_Me/IC_Me_2/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1878.31971964; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/wB97xD/Product/B3LYP B3LYPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--457.075760660; 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/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/DZP/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--2103.50023950; 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 41-50 of 62 (Search time: 0.001 seconds).