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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/Carbonate CarbonateGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--2027.46224980; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/Acid AcidGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--457.049412797; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/Bp86_D3/Reactants/Glycidol GlycidolGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--268.415587998; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/BP86/OMe/Glycidol_Me/Glycidol_2 Glycidol_2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--307.740024252; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/HCarb HCarbGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--2027.46121012; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/Carbonate_Water Carbonate_WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--2103.93757379; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/Carbonate_Water/HCarb_Water HCarb_WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--2103.92129351; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/BP86/OH/Glycidol/Glycidol_3/NMR NMRGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86--268.431521184; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/BP86/OMe/Glycidol_Me/Glycidol_2/NMR NMRGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86--307.740024252; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/TBD_CO2/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86--627.455792855; Eh
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