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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/IR/BP86/Carbonate_Water_NoAl Carbonate_Water_NoAlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--456.572117669; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/TBD_CO2/Opt_Freq Opt_FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--627.624870027; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/TBDH_HCO3/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86--703.846157215; 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/NMR_IR/IR/wB97xD/HCarb/BP86 BP86González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--2027.46121012; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--76.4548910187; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/BP86/Reactants/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--76.4548959539; 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/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/Bp86_D3/Reactants/CO2 CO2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--188.651325710; Eh
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