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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC_H_2Al Scan_FC_H_2AlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--3596.95712529; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Hydroxide HydroxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--75.8498961213; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/TMS/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--449.295104512; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess/Frozen_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1838.31011635; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_Isom Scan_IsomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.92474874; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Glycidol GlycidolGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--268.413460238; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh/Restart RestartGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.87559739; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/CO2 CO2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--188.644648902; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/No_Cat/After AfterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.926109285; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down/B97D3 B97D3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2178.66366288; Eh
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