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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 3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1838.82059351; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 6González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1838.91515836; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3 B3LYP_D3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP--2104.02860710; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_3/10 10González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.00894838; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1839.01248042; 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_3/11 11González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.01091243; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/Glycidol/NMR NMRGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--268.435383606; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/DZP DZPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP--2103.50675988; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_2 Glycidol_2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--268.401012132; Eh
Results 11-20 of 62 (Search time: 0.001 seconds).