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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/Carbonate2 Carbonate2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2294.81196292; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_5 Scan_2_5González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.832506666; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/wB97xD/OMe/Glycidol_Me/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--307.612159216; Eh
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/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/wB97xD/Frozen_CO2_FAIL Frozen_CO2_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2102.85891321; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After AfterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2215.50824931; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next NextGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2214.94492594; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom2 Zoom2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.01079469; 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
Results 41-50 of 1817 (Search time: 0.001 seconds).