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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/TS/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D3--2102.63887048; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/Reactants/Al AlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1569.43398522; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/TS_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--2026.36444231; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/IntGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--456.268829617; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Protonated_Cat/B97D3 B97D3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1569.96779646; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Alkoxide AlkoxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1837.80160778; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Alk_FCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2026.36797840; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--456.806682379; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Carbonate/Frozen_OAlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2102.79504799; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Reactants/CO2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--188.536756146; Eh
Results 31-40 of 40 (Search time: 0.001 seconds).