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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Bimetallic/Scan_RO/Guess1_FAIL Guess1_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--3675.85567268; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 7González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1838.19733136; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/NMR NMRGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.01248042; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/Guess_Freq Guess_FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2102.82164384; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Zoom/Guess_FAIL Guess_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2026.84435150; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Zoom_SmallBasis/Guess/OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2026.42689522; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Bimetallic/Ensemble EnsembleGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--3596.88148098; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Bimetallic/TS_Insertion/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---3865.25724217; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 9González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.01031679; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan2 Scan2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---456.248261164; Eh
Results 1-10 of 169 (Search time: 0.001 seconds).