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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/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/Glycidol/Glycidol_2 Glycidol_2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--268.401012132; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/Glycidol/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--268.435383606; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_3 Glycidol_3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--307.747447502; 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/OMe/IC_Me/IC_Me_3/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1878.31895931; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/IC_2/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1839.01614752; 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/NMR_IR/NMR/B3LYP/TMS/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--449.295104512; Eh
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